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

• ChemBase编号: 578253
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCN(CCC1)C)c2)CC1CC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-25-12-5-13-26(15-14-25)23(29)19-10-11-21-22(16-19)27(17-18-8-9-18)24(30)28(21)20-6-3-2-4-7-20/h10-11,16,18,20H,2-9,12-15,17H2,1H3
• InChIKey: QOTLPXPWGDMMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(4-methyl-1,4-diazepan-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): 0.7212296
• LogD (pH = 7.4): 2.4570796
• Log P: 3.0203278
• 摩尔折射率: 118.9701 cm^3
• 极化性: 45.394432 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: 3.03
• LOG S: -5.46
• 极化表面积: 50.48 Å^2
• 可自由旋转的化学键: 4