5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 379026
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-12(2)26(10-16-8-9-18(27)24-16)11-17-13(3)28-19(25-17)14-4-6-15(7-5-14)20(21,22)23/h4-7,12,16H,8-11H2,1-3H3,(H,24,27)
• InChIKey: KKEUATBKRVSKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[isopropyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[isopropyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.103237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9272217
• LogD (pH = 7.4): 2.636531
• Log P: 3.1222017
• 摩尔折射率: 110.1394 cm^3
• 极化性: 37.961777 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.41
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5