2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid

• ChemBase编号: 599269
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-12(20)18-8-5-9-19(11-10-18)15(17(21)22)13-6-4-7-14(23-2)16(13)24-3/h4,6-7,15H,5,8-11H2,1-3H3,(H,21,22)
• InChIKey: ONFYGOYHLWNESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(2,3-dimethoxyphenyl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(2,3-dimethoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2347685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2863443
• LogD (pH = 7.4): -2.395065
• Log P: -2.2852502
• 摩尔折射率: 88.5437 cm^3
• 极化性: 34.499966 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: 1.25
• LOG S: -4.79
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5