2-methoxy-5-{[methyl(quinolin-6-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 585913
• 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(Cc1cc2c(nccc2)cc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H20N2O3/c1-22(12-14-5-7-18-16(10-14)4-3-9-21-18)13-15-6-8-19(25-2)17(11-15)20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: SSNBKDSPSMCHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[methyl(quinolin-6-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[methyl(quinolin-6-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-methoxy-5-{[methyl(quinolin-6-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2129204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55335003
• LogD (pH = 7.4): 0.5473745
• Log P: 0.5631384
• 摩尔折射率: 96.854 cm^3
• 极化性: 38.43704 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: 2.99
• LOG S: -4.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6