2-(2,5-dimethoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 759168
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(N2CCN(CCC2)C)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCCN(CC1)C)C(=O)O)OC
• InChI: InChI=1S/C16H24N2O4/c1-17-7-4-8-18(10-9-17)15(16(19)20)13-11-12(21-2)5-6-14(13)22-3/h5-6,11,15H,4,7-10H2,1-3H3,(H,19,20)
• InChIKey: VOLSIZDZDFEKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1907139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6340667
• LogD (pH = 7.4): -1.5426384
• Log P: -1.5395981
• 摩尔折射率: 84.2725 cm^3
• 极化性: 32.93698 Å^3
• 极化表面积: 62.24 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: 1.57
• LOG S: -4.86
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5