2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}-N-cyclopropylacetamide

• ChemBase编号: 718505
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC(=O)NC1CC1)CC1CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H30N4O3/c28-21(25-17-9-10-17)13-24-22(29)16-8-11-19-20(12-16)26(14-15-6-7-15)23(30)27(19)18-4-2-1-3-5-18/h8,11-12,15,17-18H,1-7,9-10,13-14H2,(H,24,29)(H,25,28)
• InChIKey: BZHOEIDVLGMEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}-N-cyclopropylacetamide
• IUPAC传统名: 2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-1,3-benzodiazol-5-yl]formamido}-N-cyclopropylacetamide
• 别名: 1-cyclohexyl-N-[2-(cyclopropylamino)-2-oxoethyl]-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.204615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2498536
• LogD (pH = 7.4): 2.2498536
• Log P: 2.2498536
• 摩尔折射率: 113.1726 cm^3
• 极化性: 43.260986 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.18
• 极化表面积: 85.13 Å^2
• 可自由旋转的化学键: 7