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

• ChemBase编号: 360820
• 分子式: C19H17F2N3O2S
• 平均质量: 389.4189864
• 单一同位素质量: 389.10095424
• SMILES: c1(c(Oc2c(CNC(=O)Cc3nc(sc3)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H17F2N3O2S/c1-11-5-6-15(18(21)17(11)20)26-19-13(4-3-7-22-19)9-23-16(25)8-14-10-27-12(2)24-14/h3-7,10H,8-9H2,1-2H3,(H,23,25)
• InChIKey: CIWZDWDWFAWPSZ-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.449607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5943942
• LogD (pH = 7.4): 3.595788
• Log P: 3.5958061
• 摩尔折射率: 97.8456 cm^3
• 极化性: 36.8294 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.76
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6