1-cyclohexyl-3-(cyclopropylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 455850
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(Cc1ncc[nH]1)C)c2)CC1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H29N5O2/c1-26(15-21-24-11-12-25-21)22(29)17-9-10-19-20(13-17)27(14-16-7-8-16)23(30)28(19)18-5-3-2-4-6-18/h9-13,16,18H,2-8,14-15H2,1H3,(H,24,25)
• InChIKey: FCNZHHMQMKQTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-oxo-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6071005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1621678
• LogD (pH = 7.4): 2.76771
• Log P: 2.792418
• Molar Refractivity: 114.949 cm^3
• Polarizability: 43.647015 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -5.18
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 6