1-cyclohexyl-3-(cyclopropylmethyl)-N-ethyl-N-(2-hydroxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 548627
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCO)CC)c2)CC1CC1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)CC
• InChI: InChI=1S/C22H31N3O3/c1-2-23(12-13-26)21(27)17-10-11-19-20(14-17)24(15-16-8-9-16)22(28)25(19)18-6-4-3-5-7-18/h10-11,14,16,18,26H,2-9,12-13,15H2,1H3
• InChIKey: VCVOAQZCJSJABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7799542
• LogD (pH = 7.4): 2.7799544
• Log P: 2.7799544
• Molar Refractivity: 109.0955 cm^3
• Polarizability: 41.543346 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.8
• Polar Surface Area: 67.47 Å^2
• Rotatable Bonds: 7