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

• ChemBase编号: 744639
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCNC(=O)C)CC1CC1
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-15(27)23-11-12-24-21(28)17-9-10-19-20(13-17)25(14-16-7-8-16)22(29)26(19)18-5-3-2-4-6-18/h9-10,13,16,18H,2-8,11-12,14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: DSKOLGKJAHJYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-1,3-benzodiazol-5-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.365095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9114349
• LogD (pH = 7.4): 1.911435
• Log P: 1.9114351
• 摩尔折射率: 110.5515 cm^3
• 极化性: 42.145664 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: 2.2
• LOG S: -4.83
• 极化表面积: 85.13 Å^2
• 可自由旋转的化学键: 7