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2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
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ChemBase ID:
320163
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Molecular Formular:
C22H27N5O3S
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Molecular Mass:
441.54648
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Monoisotopic Mass:
441.18346075
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SMILES and InChIs
SMILES:
n1(c(nc2c1c(C(=O)NC(c1nc(sc1)C)C)cc(c2)NC(=O)COC)C1CCC1)C
Canonical SMILES:
COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1csc(n1)C)C)C)C1CCC1
InChI:
InChI=1S/C22H27N5O3S/c1-12(18-11-31-13(2)24-18)23-22(29)16-8-15(25-19(28)10-30-4)9-17-20(16)27(3)21(26-17)14-6-5-7-14/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,29)(H,25,28)
InChIKey:
XFPLKKWFBAVGGH-UHFFFAOYSA-N
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Cite this record
CBID:320163 http://www.chembase.cn/molecule-320163.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
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IUPAC Traditional name
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2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
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Synonyms
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2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-7-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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12.371336
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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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1.9857972
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LogD (pH = 7.4)
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2.1229892
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Log P
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2.1250815
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Molar Refractivity
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119.831 cm3
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Polarizability
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46.048336 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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2.77
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LOG S
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-6.3
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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