N-[(5-chlorothiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 770500
• 分子式: C17H12ClF3N2O3S
• 平均质量: 416.8019896
• 单一同位素质量: 416.02092559
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N2O3S/c18-15-5-4-13(27-15)8-22-16(24)14-7-12(26-23-14)9-25-11-3-1-2-10(6-11)17(19,20)21/h1-7H,8-9H2,(H,22,24)
• InChIKey: YUQMODHNGZYICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.019621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5700045
• LogD (pH = 7.4): 4.5699954
• Log P: 4.5700045
• 摩尔折射率: 93.4973 cm^3
• 极化性: 34.679478 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.98
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6