N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-methylpyridine-3-carboxamide

• ChemBase编号: 793818
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(c(CNC(=O)c2cc(cnc2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cncc(c1)C
• InChI: InChI=1S/C19H15F2N3O2/c1-12-7-14(10-22-9-12)18(25)24-11-13-3-2-6-23-19(13)26-17-5-4-15(20)8-16(17)21/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: UJMCEMZKBOGBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-methylpyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.769207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2149162
• LogD (pH = 7.4): 3.230063
• Log P: 3.2302604
• 摩尔折射率: 92.3602 cm^3
• 极化性: 34.285904 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