5-{1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 859030
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc(C(F)(F)F)ccc2C)CCC1
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCCC1c1onc(n1)C(C)C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-10(2)15-22-16(26-23-15)14-5-4-8-24(14)17(25)13-9-12(18(19,20)21)7-6-11(13)3/h6-7,9-10,14H,4-5,8H2,1-3H3
• InChIKey: KORQULBLHQHSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[2-methyl-5-(trifluoromethyl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[2-methyl-5-(trifluoromethyl)benzoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.560257
• LogD (pH = 7.4): 4.560257
• Log P: 4.560257
• 摩尔折射率: 91.6125 cm^3
• 极化性: 32.904472 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4