methyl 2-hydroxy-5-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)benzoate

• ChemBase编号: 325802
• 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(Cc1ncccc1C)C)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C17H20N2O3/c1-12-5-4-8-18-15(12)11-19(2)10-13-6-7-16(20)14(9-13)17(21)22-3/h4-9,20H,10-11H2,1-3H3
• InChIKey: GRDDFRFUIPMWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -0.92

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.677841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9701058
• LogD (pH = 7.4): 3.248525
• Log P: 3.3662481
• 摩尔折射率: 85.5816 cm^3
• 极化性: 32.857113 Å^3
• 极化表面积: 62.66 Å^2