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

• ChemBase编号: 779451
• 分子式: C19H19F3N4O3
• 平均质量: 408.3743696
• 单一同位素质量: 408.14092515
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)CCn1ccnc1C
• InChI: InChI=1S/C19H19F3N4O3/c1-13-23-6-7-26(13)9-8-25(2)18(27)16-11-29-17(24-16)12-28-15-5-3-4-14(10-15)19(20,21)22/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: CDYMRTUIPBUQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)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): 1.1350988
• LogD (pH = 7.4): 1.9054416
• Log P: 2.1467884
• 摩尔折射率: 98.0249 cm^3
• 极化性: 36.19739 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 1.96
• LOG S: -4.09
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7