5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 693556
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCOc1c(cc(cc1)C)C)C)O
• Canonical SMILES: CN(Cc1ccc(c(c1)C(=O)O)O)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H23NO4/c1-13-4-7-18(14(2)10-13)24-9-8-20(3)12-15-5-6-17(21)16(11-15)19(22)23/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: JIWJNMNWNDBYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)-2-hydroxybenzoic acid
• 别名: 5-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3363254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8584737
• LogD (pH = 7.4): 1.8385063
• Log P: 1.8581216
• 摩尔折射率: 94.4724 cm^3
• 极化性: 35.946426 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: 2.79
• LOG S: -3.4
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7