N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyridine-3-carboxamide

• ChemBase编号: 580822
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)c(ccnc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cnccc1C
• InChI: InChI=1S/C19H15F2N3O2/c1-12-6-8-22-11-15(12)18(25)24-10-13-3-2-7-23-19(13)26-17-5-4-14(20)9-16(17)21/h2-9,11H,10H2,1H3,(H,24,25)
• InChIKey: CEMHKMUOFXEPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.003263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1827078
• LogD (pH = 7.4): 3.2296197
• Log P: 3.2302604
• 摩尔折射率: 92.3602 cm^3
• 极化性: 34.284954 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.4
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5