3-hydroxy-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 756360
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(CNC(=O)c2c(c(O)ccc2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H19N3O3/c1-13-8-9-16(12-22-13)26-20-15(5-4-10-21-20)11-23-19(25)17-6-3-7-18(24)14(17)2/h3-10,12,24H,11H2,1-2H3,(H,23,25)
• InChIKey: INCQYBKTVLXOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 3-hydroxy-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 3-hydroxy-2-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.282613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.635605
• LogD (pH = 7.4): 2.7649913
• Log P: 2.7726614
• 摩尔折射率: 98.4998 cm^3
• 极化性: 37.264103 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.41
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5