5-[1-(4-fluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 352143
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(c(cc2)F)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H18FN3O2/c1-13-12-15(9-10-16(13)21)20(25)24-11-5-8-17(24)19-22-18(23-26-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
• InChIKey: QUVOJQQAHRCKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-fluoro-3-methylbenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[1-(4-fluoro-3-methylbenzoyl)-2-pyrrolidinyl]-3-phenyl-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): 4.486612
• LogD (pH = 7.4): 4.486612
• Log P: 4.486612
• 摩尔折射率: 107.4405 cm^3
• 极化性: 36.211365 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.49
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3