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

• ChemBase编号: 514028
• 分子式: C17H13F2N3O2S
• 平均质量: 361.3658264
• 单一同位素质量: 361.06965411
• SMILES: c1(ncsc1)C(=O)NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1
• Canonical SMILES: O=C(c1cscn1)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H13F2N3O2S/c1-10-4-5-13(15(19)14(10)18)24-17-11(3-2-6-20-17)7-21-16(23)12-8-25-9-22-12/h2-6,8-9H,7H2,1H3,(H,21,23)
• InChIKey: JDCNWBCWVUUHTE-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}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.27223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4925215
• LogD (pH = 7.4): 3.4925752
• Log P: 3.492576
• 摩尔折射率: 89.3535 cm^3
• 极化性: 33.074223 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: 3.4
• LOG S: -5.37
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5