N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 550458
• 分子式: C20H18F3N3O3
• 平均质量: 405.3704296
• 单一同位素质量: 405.13002611
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C20H18F3N3O3/c1-26(10-8-15-6-2-3-9-24-15)19(27)17-12-29-18(25-17)13-28-16-7-4-5-14(11-16)20(21,22)23/h2-7,9,11-12H,8,10,13H2,1H3
• InChIKey: RLCFHGYDIYMVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8981092
• LogD (pH = 7.4): 2.9414976
• Log P: 2.9420822
• 摩尔折射率: 98.2766 cm^3
• 极化性: 36.64221 Å^3
• 极化表面积: 68.46 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: 2.1
• LOG S: -3.72
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7