2-hydroxy-4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 559685
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H19N3O3/c1-13-5-8-17(18(24)10-13)19(25)23-11-15-4-3-9-21-20(15)26-16-7-6-14(2)22-12-16/h3-10,12,24H,11H2,1-2H3,(H,23,25)
• InChIKey: LHMKYIJJORHSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 2-hydroxy-4-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.292283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2849808
• LogD (pH = 7.4): 3.3686059
• Log P: 3.4226613
• 摩尔折射率: 98.4998 cm^3
• 极化性: 37.264404 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: 3.32
• LOG S: -4.0
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5