4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 674335
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)c(nco1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ocnc1C
• InChI: InChI=1S/C17H16F3N3O3/c1-10-15(26-9-21-10)16(25)22-12-6-14(24)23(8-12)7-11-4-2-3-5-13(11)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,22,25)
• InChIKey: FGTRVQMEXSLMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.190349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8867939
• LogD (pH = 7.4): 0.8867879
• Log P: 0.88679415
• 摩尔折射率: 85.8986 cm^3
• 极化性: 31.500006 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.32
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4