2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 766610
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C17H24N2O4/c1-12-5-6-15(23-3)14(11-12)16(17(21)22)19-8-4-7-18(9-10-19)13(2)20/h5-6,11,16H,4,7-10H2,1-3H3,(H,21,22)
• InChIKey: PPRXPMNXJZQLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(2-methoxy-5-methylphenyl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4568864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6226391
• LogD (pH = 7.4): -1.6670388
• Log P: -1.6222938
• 摩尔折射率: 87.1217 cm^3
• 极化性: 33.71806 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.22
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4