N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 443702
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(c(Oc2c(CNC(=O)c3c(nccc3)O)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(c1cccnc1O)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H15F2N3O3/c1-11-6-7-14(16(21)15(11)20)27-19-12(4-2-9-23-19)10-24-18(26)13-5-3-8-22-17(13)25/h2-9H,10H2,1H3,(H,22,25)(H,24,26)
• InChIKey: ASRRXCVMMHGOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-hydroxypyridine-3-carboxamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.031874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1710668
• LogD (pH = 7.4): 4.170153
• Log P: 4.1711526
• 摩尔折射率: 94.6546 cm^3
• 极化性: 34.94841 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: 2.53
• LOG S: -4.07
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5