5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 403224
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cc(OCC)ccc1)CCO)O
• Canonical SMILES: OCCN(Cc1ccc(c(c1)C(=O)O)O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H23NO5/c1-2-25-16-5-3-4-14(10-16)12-20(8-9-21)13-15-6-7-18(22)17(11-15)19(23)24/h3-7,10-11,21-22H,2,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: VUSLQDBSJRYQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-2-hydroxybenzoic acid
• 别名: 5-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.353708
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.42113042
• LogD (pH = 7.4): 0.36814213
• Log P: 0.4210811
• 摩尔折射率: 95.9545 cm^3
• 极化性: 36.725574 Å^3
• 极化表面积: 90.23 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: 3
• Log P: 3.67
• LOG S: -4.27
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 9