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7-(2-methoxyacetamido)-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
323856
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Molecular Formular:
C29H31N5O3
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Molecular Mass:
497.58814
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Monoisotopic Mass:
497.24268988
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SMILES and InChIs
SMILES:
c1(n(c2c(n1)cc(C(=O)N[C@H]1[C@H](c3ccccc3)CCCC1)cc2NC(=O)COC)C)c1cnccc1
Canonical SMILES:
COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
InChI:
InChI=1S/C29H31N5O3/c1-34-27-24(31-26(35)18-37-2)15-21(16-25(27)32-28(34)20-11-8-14-30-17-20)29(36)33-23-13-7-6-12-22(23)19-9-4-3-5-10-19/h3-5,8-11,14-17,22-23H,6-7,12-13,18H2,1-2H3,(H,31,35)(H,33,36)/t22-,23+/m0/s1
InChIKey:
BTHXUCITJOOIRS-XZOQPEGZSA-N
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Cite this record
CBID:323856 http://www.chembase.cn/molecule-323856.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(2-methoxyacetamido)-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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7-(2-methoxyacetamido)-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
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Synonyms
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7-[(methoxyacetyl)amino]-1-methyl-N-[(1R*,2S*)-2-phenylcyclohexyl]-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.536842
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.6968386
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LogD (pH = 7.4)
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3.7258184
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Log P
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3.7262304
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Molar Refractivity
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153.6822 cm3
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Polarizability
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55.949158 Å3
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Polar Surface Area
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98.14 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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4.41
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LOG S
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-7.18
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Polar Surface Area
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98.14 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent