2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid

• ChemBase编号: 759121
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-12(20)18-7-4-8-19(10-9-18)16(17(21)22)14-6-5-13(23-2)11-15(14)24-3/h5-6,11,16H,4,7-10H2,1-3H3,(H,21,22)
• InChIKey: WQCIHWGZLLMEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.21821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2866027
• LogD (pH = 7.4): -2.3968408
• Log P: -2.285488
• 摩尔折射率: 88.5437 cm^3
• 极化性: 34.498466 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.76
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5