N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 617419
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c1(nonc1C)CC(=O)NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H16F2N4O3/c1-10-5-6-14(17(20)16(10)19)26-18-12(4-3-7-21-18)9-22-15(25)8-13-11(2)23-27-24-13/h3-7H,8-9H2,1-2H3,(H,22,25)
• InChIKey: PNSHBCWEXRBUOW-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-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.227094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5341098
• LogD (pH = 7.4): 2.5341628
• Log P: 2.534164
• 摩尔折射率: 93.1586 cm^3
• 极化性: 34.24793 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.63
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6