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

• ChemBase ID: 638204
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)NC1CC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NC1CC1
• InChI: InChI=1S/C21H27N3O2/c25-20(22-16-9-10-16)15-8-11-18-19(12-15)23(13-14-6-7-14)21(26)24(18)17-4-2-1-3-5-17/h8,11-12,14,16-17H,1-7,9-10,13H2,(H,22,25)
• InChIKey: OELOERSMZHLNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3551366
• LogD (pH = 7.4): 3.3551369
• Log P: 3.3551369
• Molar Refractivity: 100.3691 cm^3
• Polarizability: 38.346676 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -6.07
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 5