5-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-2-methoxybenzoic acid

• ChemBase编号: 327979
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC(CO)C)Cc1ccccc1)OC
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1ccc(c(c1)C(=O)O)OC)C
• InChI: InChI=1S/C20H25NO4/c1-15(14-22)11-21(12-16-6-4-3-5-7-16)13-17-8-9-19(25-2)18(10-17)20(23)24/h3-10,15,22H,11-14H2,1-2H3,(H,23,24)
• InChIKey: ZXQQWPSIGYUPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-2-methoxybenzoic acid
• 别名: 5-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2984505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25617522
• LogD (pH = 7.4): 0.2486209
• Log P: 0.25744507
• 摩尔折射率: 98.5068 cm^3
• 极化性: 37.952614 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: 3.35
• LOG S: -4.56
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9