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

• ChemBase ID: 480061
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)NC(CO)CO)c2)CC1CC1
• Canonical SMILES: OCC(NC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)CO
• InChI: InChI=1S/C21H29N3O4/c25-12-16(13-26)22-20(27)15-8-9-18-19(10-15)23(11-14-6-7-14)21(28)24(18)17-4-2-1-3-5-17/h8-10,14,16-17,25-26H,1-7,11-13H2,(H,22,27)
• InChIKey: RPBGJKPJKKIMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,3-dihydroxypropan-2-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,3-dihydroxypropan-2-yl)-2-oxo-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.320446
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5691352
• LogD (pH = 7.4): 1.5691353
• Log P: 1.5691353
• Molar Refractivity: 105.4127 cm^3
• Polarizability: 40.35091 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.62
• LOG S: -4.86
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 7