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

• ChemBase编号: 580325
• 分子式: C19H15ClFN3O2
• 平均质量: 371.7927032
• 单一同位素质量: 371.08368264
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(cc(cc2)Cl)F)CCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H15ClFN3O2/c20-13-8-9-14(15(21)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: BLZWIEGVMUHJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chloro-2-fluorobenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-chloro-2-fluorobenzoyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[1-(4-chloro-2-fluorobenzoyl)-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): 4.550993
• LogD (pH = 7.4): 4.5509934
• Log P: 4.5509934
• 摩尔折射率: 107.2041 cm^3
• 极化性: 36.368153 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: -4.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3