methyl 2-hydroxy-5-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzoate

• ChemBase编号: 701040
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)OC)c(ccc(c1)CN(C(c1cnccc1)C)C)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C17H20N2O3/c1-12(14-5-4-8-18-10-14)19(2)11-13-6-7-16(20)15(9-13)17(21)22-3/h4-10,12,20H,11H2,1-3H3
• InChIKey: LGLABTZYLVTDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 2-hydroxy-5-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 2-hydroxy-5-{[methyl(1-pyridin-3-ylethyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.693478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83635414
• LogD (pH = 7.4): 2.5787685
• Log P: 3.0672112
• 摩尔折射率: 85.4814 cm^3
• 极化性: 32.93222 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: 2.72
• LOG S: -0.83
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6