5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid

• ChemBase编号: 535754
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c2c(cncc2)ccc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H20N2O3/c1-22(12-14-6-7-19(25-2)18(10-14)20(23)24)13-16-5-3-4-15-11-21-9-8-17(15)16/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: BGMKBQKIEDNDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2694616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10240164
• LogD (pH = 7.4): 0.17153959
• Log P: 0.17596038
• 摩尔折射率: 97.226 cm^3
• 极化性: 38.43217 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.09
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6