5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 674980
• 分子式: C17H12ClF3N4O3
• 平均质量: 412.7503896
• 单一同位素质量: 412.0550026
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12ClF3N4O3/c18-10-5-11(8-22-7-10)27-9-12-6-14(25-28-12)16(26)24-15(17(19,20)21)13-3-1-2-4-23-13/h1-8,15H,9H2,(H,24,26)
• InChIKey: FBOSTKIHEBZVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 7.62528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4143455
• LogD (pH = 7.4): 2.2519236
• Log P: 2.4264581
• 摩尔折射率: 91.8332 cm^3
• 极化性: 34.22221 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.44
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6