2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{[(2-methoxyphenyl)methyl](methyl)amino}acetic acid

• ChemBase编号: 659280
• 分子式: C18H20FNO4
• 平均质量: 333.3541032
• 单一同位素质量: 333.13763635
• SMILES: N(C(c1cc(c(cc1)F)CO)C(=O)O)(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(c1ccc(c(c1)CO)F)C(=O)O)C
• InChI: InChI=1S/C18H20FNO4/c1-20(10-13-5-3-4-6-16(13)24-2)17(18(22)23)12-7-8-15(19)14(9-12)11-21/h3-9,17,21H,10-11H2,1-2H3,(H,22,23)
• InChIKey: JITXDASFDZSYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{[(2-methoxyphenyl)methyl](methyl)amino}acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl]({[(2-methoxyphenyl)methyl](methyl)amino})acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl][(2-methoxybenzyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2290993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17373152
• LogD (pH = 7.4): -0.22551493
• Log P: -0.17328206
• 摩尔折射率: 88.5387 cm^3
• 极化性: 33.97808 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.03
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7