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

• ChemBase编号: 786320
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: C(=O)(c1c(CN(Cc2c3c(cncc3)ccc2)C)cccc1)O
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H18N2O2/c1-21(13-16-5-2-3-8-18(16)19(22)23)12-15-7-4-6-14-11-20-10-9-17(14)15/h2-11H,12-13H2,1H3,(H,22,23)
• InChIKey: HFBMGIGKFOGLOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2654762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25897157
• LogD (pH = 7.4): 0.3320935
• Log P: 0.33431128
• 摩尔折射率: 90.7628 cm^3
• 极化性: 35.93818 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.22
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5