2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)benzoic acid

• ChemBase编号: 323329
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(c1c(CN(Cc2cc(OCC)ccc2)CCO)cccc1)O
• Canonical SMILES: OCCN(Cc1ccccc1C(=O)O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H23NO4/c1-2-24-17-8-5-6-15(12-17)13-20(10-11-21)14-16-7-3-4-9-18(16)19(22)23/h3-9,12,21H,2,10-11,13-14H2,1H3,(H,22,23)
• InChIKey: KJYPANSRRYTRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)benzoic acid
• 别名: 2-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.288513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.078243926
• LogD (pH = 7.4): 0.0451219
• Log P: 0.07872771
• 摩尔折射率: 93.9736 cm^3
• 极化性: 36.1088 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9