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

• ChemBase编号: 598004
• 分子式: C16H11F2N3O2S
• 平均质量: 347.3392464
• 单一同位素质量: 347.05400405
• SMILES: c1(ncsc1)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cscn1
• InChI: InChI=1S/C16H11F2N3O2S/c17-11-3-4-14(12(18)6-11)23-16-10(2-1-5-19-16)7-20-15(22)13-8-24-9-21-13/h1-6,8-9H,7H2,(H,20,22)
• InChIKey: YJILQOKDVGICBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.272332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.979099
• LogD (pH = 7.4): 2.9791539
• Log P: 2.9791546
• 摩尔折射率: 84.3123 cm^3
• 极化性: 31.327856 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: 2.97
• LOG S: -4.98
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5