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

• ChemBase编号: 560675
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCN(CC1)C)c2)CC1CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-24-11-13-25(14-12-24)22(28)18-9-10-20-21(15-18)26(16-17-7-8-17)23(29)27(20)19-5-3-2-4-6-19/h9-10,15,17,19H,2-8,11-14,16H2,1H3
• InChIKey: XRRLLYFYAZMVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6321281
• LogD (pH = 7.4): 2.8609982
• Log P: 2.960368
• 摩尔折射率: 114.1047 cm^3
• 极化性: 43.55403 Å^3
• 极化表面积: 47.1 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: 2.65
• LOG S: -4.94
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 4