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

• ChemBase编号: 480061
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,3-dihydroxypropan-2-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,3-dihydroxypropan-2-yl)-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.320446
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5691352
• LogD (pH = 7.4): 1.5691353
• Log P: 1.5691353
• 摩尔折射率: 105.4127 cm^3
• 极化性: 40.35091 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.86
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7