N-cyclopropyl-5-[3-(trifluoromethyl)phenoxymethyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 380353
• 分子式: C22H23F3N4O3
• 平均质量: 448.4382296
• 单一同位素质量: 448.17222528
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)COc1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O3/c1-13-19(14(2)28(3)26-13)11-29(16-7-8-16)21(30)20-10-18(32-27-20)12-31-17-6-4-5-15(9-17)22(23,24)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3
• InChIKey: PWXBDBVZSHYYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(trifluoromethyl)phenoxymethyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[3-(trifluoromethyl)phenoxymethyl]-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3330436
• LogD (pH = 7.4): 3.3350885
• Log P: 3.3351147
• 摩尔折射率: 123.3952 cm^3
• 极化性: 40.785748 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: 3.01
• LOG S: -6.65
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7