2-[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 496107
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(N(Cc2c(CN(C)C)cccc2)C)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(Cc1ccccc1CN(C)C)C)C(=O)O
• InChI: InChI=1S/C22H30N2O3/c1-15-11-19(12-16(2)21(15)27-6)20(22(25)26)24(5)14-18-10-8-7-9-17(18)13-23(3)4/h7-12,20H,13-14H2,1-6H3,(H,25,26)
• InChIKey: MTXVCQNATYJIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: [({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: [{2-[(dimethylamino)methyl]benzyl}(methyl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6632288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.514714
• LogD (pH = 7.4): 0.22436681
• Log P: 1.1891023
• 摩尔折射率: 110.1315 cm^3
• 极化性: 42.418518 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: 1.76
• LOG S: -5.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8