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

• ChemBase编号: 458649
• 分子式: C22H21F3N2O4
• 平均质量: 434.4083496
• 单一同位素质量: 434.14534182
• SMILES: c1(C(=O)N(C(c2c(OC)cccc2)C)C)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H21F3N2O4/c1-14(18-9-4-5-10-20(18)29-3)27(2)21(28)19-12-17(31-26-19)13-30-16-8-6-7-15(11-16)22(23,24)25/h4-12,14H,13H2,1-3H3
• InChIKey: FSMXSMJCNWKQNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3696623
• LogD (pH = 7.4): 4.3696623
• Log P: 4.3696623
• 摩尔折射率: 108.4214 cm^3
• 极化性: 40.031967 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6