2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 699614
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(c1c(CN(CCOc2c(OCC)cccc2)C)cccc1)O
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H23NO4/c1-3-23-17-10-6-7-11-18(17)24-13-12-20(2)14-15-8-4-5-9-16(15)19(21)22/h4-11H,3,12-14H2,1-2H3,(H,21,22)
• InChIKey: YAWJVGKVVNRSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)benzoic acid
• 别名: 2-{[[2-(2-ethoxyphenoxy)ethyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2733076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68494225
• LogD (pH = 7.4): 0.6706679
• Log P: 0.68593735
• 摩尔折射率: 93.6209 cm^3
• 极化性: 36.170906 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.46
• LOG S: -2.85
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9