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

• ChemBase ID: 558986
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC(F)F)CC1CC1
• Canonical SMILES: FC(CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)F
• InChI: InChI=1S/C20H25F2N3O2/c21-18(22)11-23-19(26)14-8-9-16-17(10-14)24(12-13-6-7-13)20(27)25(16)15-4-2-1-3-5-15/h8-10,13,15,18H,1-7,11-12H2,(H,23,26)
• InChIKey: VEFPRVJYPRYJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.69
• LOG S: -5.82
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 97.7183 cm^3
• Polarizability: 36.728294 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.423372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.355908
• LogD (pH = 7.4): 3.355908
• Log P: 3.3559082