2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 359782
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(c(cc(cc1OC)C)OC)C(N1CCN(CCC1)C)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1C(N1CCCN(CC1)C)C(=O)O)OC
• InChI: InChI=1S/C17H26N2O4/c1-12-10-13(22-3)15(14(11-12)23-4)16(17(20)21)19-7-5-6-18(2)8-9-19/h10-11,16H,5-9H2,1-4H3,(H,20,21)
• InChIKey: NIRMBBZGNJPNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.279859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1053314
• LogD (pH = 7.4): -1.030053
• Log P: -1.0254194
• 摩尔折射率: 89.3137 cm^3
• 极化性: 34.70022 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: 1.86
• LOG S: -5.21
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5