2-methyl-5-{2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}-1,3,4-oxadiazole

• ChemBase编号: 822923
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(nnc(o1)C)c1c(c2cc(C(=O)N3CCCC3)ccc2)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H19N3O2/c1-14-21-22-19(25-14)18-10-3-2-9-17(18)15-7-6-8-16(13-15)20(24)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12H2,1H3
• InChIKey: KQZJJULEZPRYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-{2-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl}-1,3,4-oxadiazole
• 别名: 2-methyl-5-[3'-(pyrrolidin-1-ylcarbonyl)biphenyl-2-yl]-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4535356
• LogD (pH = 7.4): 2.4535358
• Log P: 2.4535358
• 摩尔折射率: 108.0749 cm^3
• 极化性: 37.909237 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: 0.68
• LOG S: -2.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3