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2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
370891
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Molecular Formular:
C27H35N5O3
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Molecular Mass:
477.5985
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Monoisotopic Mass:
477.27399001
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SMILES and InChIs
SMILES:
n1c(n(c2c1cc(C(=O)N(CC1CCN(CC1)C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
Canonical SMILES:
CCc1nc2c(n1C)c(cc(c2)C(=O)N(CC1CCN(CC1)C)C)NC(=O)c1ccccc1OC
InChI:
InChI=1S/C27H35N5O3/c1-6-24-28-21-15-19(27(34)31(3)17-18-11-13-30(2)14-12-18)16-22(25(21)32(24)4)29-26(33)20-9-7-8-10-23(20)35-5/h7-10,15-16,18H,6,11-14,17H2,1-5H3,(H,29,33)
InChIKey:
LXVBIMIUILXZFC-UHFFFAOYSA-N
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Cite this record
CBID:370891 http://www.chembase.cn/molecule-370891.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzodiazole-5-carboxamide
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Synonyms
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2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-N-[(1-methyl-4-piperidinyl)methyl]-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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12.424971
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.359498
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LogD (pH = 7.4)
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1.4606664
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Log P
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3.0263934
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Molar Refractivity
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140.0704 cm3
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Polarizability
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53.50445 Å3
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Polar Surface Area
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79.7 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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1
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Log P
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2.82
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LOG S
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-5.02
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent