N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 627349
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(c(CNC(=O)c2cnc(cc2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H15F2N3O2/c1-12-4-5-13(10-23-12)18(25)24-11-14-3-2-8-22-19(14)26-17-7-6-15(20)9-16(17)21/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: ODXROIBRGITDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methylpyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.98331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.818785
• LogD (pH = 7.4): 2.847825
• Log P: 2.8482091
• 摩尔折射率: 91.9105 cm^3
• 极化性: 34.285847 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