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

• ChemBase编号: 533182
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1)F
• InChI: InChI=1S/C19H15F2N3O2/c20-13-8-9-15(21)14(11-13)19(25)24-10-4-7-16(24)18-22-17(23-26-18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2
• InChIKey: IAUJVQHKTRDZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[1-(2,5-difluorobenzoyl)-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): 4.1337757
• LogD (pH = 7.4): 4.1337757
• Log P: 4.1337757
• 摩尔折射率: 102.6157 cm^3
• 极化性: 34.177437 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: 2.46
• LOG S: -3.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3