2-{benzyl[2-(dimethylamino)ethyl]amino}-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 626571
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(C(N(Cc2ccccc2)CCN(C)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccccc1)CCN(C)C)C(=O)O)F
• InChI: InChI=1S/C20H25FN2O3/c1-22(2)11-12-23(14-15-7-5-4-6-8-15)19(20(24)25)17-13-16(21)9-10-18(17)26-3/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: WTRIIXMGJHJFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{benzyl[2-(dimethylamino)ethyl]amino}-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: {benzyl[2-(dimethylamino)ethyl]amino}(5-fluoro-2-methoxyphenyl)acetic acid
• 别名: {benzyl[2-(dimethylamino)ethyl]amino}(5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4214597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5228721
• LogD (pH = 7.4): 0.5968964
• Log P: 0.598881
• 摩尔折射率: 99.7419 cm^3
• 极化性: 38.54322 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9