5-(4-chloro-2-methoxyphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 493793
• 分子式: C19H15ClF3N3O4
• 平均质量: 441.7883096
• 单一同位素质量: 441.07031832
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H15ClF3N3O4/c1-28-16-7-12(20)4-5-15(16)29-10-13-8-14(26-30-13)18(27)25-17(19(21,22)23)11-3-2-6-24-9-11/h2-9,17H,10H2,1H3,(H,25,27)
• InChIKey: ZWOYSECFJMBXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.121662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1917462
• LogD (pH = 7.4): 3.2519522
• Log P: 3.2527983
• 摩尔折射率: 100.9004 cm^3
• 极化性: 37.566864 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.72
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6