2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 403454
• 分子式: C20H24FNO5
• 平均质量: 377.4066632
• 单一同位素质量: 377.16385109
• SMILES: c1(C(C(=O)O)N(CCc2cc(c(cc2)OC)OC)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1cc(CCN(C(c2cc(F)ccc2OC)C(=O)O)C)ccc1OC
• InChI: InChI=1S/C20H24FNO5/c1-22(10-9-13-5-7-17(26-3)18(11-13)27-4)19(20(23)24)15-12-14(21)6-8-16(15)25-2/h5-8,11-12,19H,9-10H2,1-4H3,(H,23,24)
• InChIKey: GMSQBUNSSJGLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}(5-fluoro-2-methoxyphenyl)acetic acid
• 别名: [[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.9281612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5576915
• LogD (pH = 7.4): 0.5446242
• Log P: 0.55778706
• 摩尔折射率: 99.4042 cm^3
• 极化性: 38.342243 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.2
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9