1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methyl-3-oxopiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 342831
• 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(C(=O)N1CC(=O)N(CC1)C)c2)CC1CC1
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H30N4O3/c1-24-11-12-25(15-21(24)28)22(29)17-9-10-19-20(13-17)26(14-16-7-8-16)23(30)27(19)18-5-3-2-4-6-18/h9-10,13,16,18H,2-8,11-12,14-15H2,1H3
• InChIKey: FPNQPMVLACGBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methyl-3-oxopiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methyl-3-oxopiperazine-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(4-methyl-3-oxopiperazin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 18.485413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0601163
• LogD (pH = 7.4): 2.0601163
• Log P: 2.0601163
• 摩尔折射率: 113.7858 cm^3
• 极化性: 43.260754 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -4.17
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 4