methyl 1-(cyclopropylmethyl)-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 758830
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CC1CC1)CC(=O)N1CCCNCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CC(=O)N1CCNCCC1)c(=O)n2CC1CC1
• InChI: InChI=1S/C20H26N4O4/c1-28-19(26)15-5-6-16-17(11-15)24(20(27)23(16)12-14-3-4-14)13-18(25)22-9-2-7-21-8-10-22/h5-6,11,14,21H,2-4,7-10,12-13H2,1H3
• InChIKey: CVKBIULPIYHRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 15.220389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.217286
• LogD (pH = 7.4): -0.5845739
• Log P: 0.6618866
• 摩尔折射率: 103.5149 cm^3
• 极化性: 39.758564 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.7
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 6