2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 850061
• 分子式: C20H24FNO4
• 平均质量: 361.4072632
• 单一同位素质量: 361.16893647
• SMILES: c1(C(C(=O)O)N(CCc2cc(c(cc2)OC)OC)C)cc(c(cc1)F)C
• Canonical SMILES: COc1cc(CCN(C(c2ccc(c(c2)C)F)C(=O)O)C)ccc1OC
• InChI: InChI=1S/C20H24FNO4/c1-13-11-15(6-7-16(13)21)19(20(23)24)22(2)10-9-14-5-8-17(25-3)18(12-14)26-4/h5-8,11-12,19H,9-10H2,1-4H3,(H,23,24)
• InChIKey: LNXDLOUZHAIWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}(4-fluoro-3-methylphenyl)acetic acid
• 别名: [[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1026437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2278705
• LogD (pH = 7.4): 1.2261802
• Log P: 1.2278541
• 摩尔折射率: 97.9822 cm^3
• 极化性: 37.563732 Å^3
• 极化表面积: 59.0 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: 1.82
• LOG S: -5.46
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8