2-[({4-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 794204
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(N(Cc2ccc(CN(C)C)cc2)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccc(cc1)CN(C)C)C)C(=O)O)C
• InChI: InChI=1S/C21H28N2O3/c1-15-6-11-19(26-5)18(12-15)20(21(24)25)23(4)14-17-9-7-16(8-10-17)13-22(2)3/h6-12,20H,13-14H2,1-5H3,(H,24,25)
• InChIKey: RRHBEAFYABCTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [({4-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino](2-methoxy-5-methylphenyl)acetic acid
• 别名: [{4-[(dimethylamino)methyl]benzyl}(methyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4263475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.838517
• LogD (pH = 7.4): -0.06886719
• Log P: 0.64162487
• 摩尔折射率: 105.0903 cm^3
• 极化性: 40.65079 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8