N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 411576
• 分子式: C18H16F3N3O4
• 平均质量: 395.3325496
• 单一同位素质量: 395.10929067
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H16F3N3O4/c1-11-6-14(28-23-11)8-24(2)17(25)15-9-27-16(22-15)10-26-13-5-3-4-12(7-13)18(19,20)21/h3-7,9H,8,10H2,1-2H3
• InChIKey: YHPGJIMVNKPVTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-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): 2.2571821
• LogD (pH = 7.4): 2.2571864
• Log P: 2.2571867
• 摩尔折射率: 92.1673 cm^3
• 极化性: 33.636047 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.85
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6