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

• ChemBase编号: 488546
• 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(C(=O)N(CC(=O)NC)C)c2)CC1CC1
• Canonical SMILES: CNC(=O)CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C22H30N4O3/c1-23-20(27)14-24(2)21(28)16-10-11-18-19(12-16)25(13-15-8-9-15)22(29)26(18)17-6-4-3-5-7-17/h10-12,15,17H,3-9,13-14H2,1-2H3,(H,23,27)
• InChIKey: RDORGLCNKRMCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.837517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.007965
• LogD (pH = 7.4): 2.007965
• Log P: 2.007965
• 摩尔折射率: 110.8581 cm^3
• 极化性: 42.14541 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.0
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 6