2-methyl-5-(4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)-1,3,4-oxadiazole

• ChemBase编号: 816914
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(oc(n1)C)c1ccc(c2ccc(C(N3CCCC3)C)cc2)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C21H23N3O/c1-15(24-13-3-4-14-24)17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-23-22-16(2)25-21/h5-12,15H,3-4,13-14H2,1-2H3
• InChIKey: BHUBJMAKFPHXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-(4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)-1,3,4-oxadiazole
• 别名: 2-methyl-5-[4'-(1-pyrrolidin-1-ylethyl)biphenyl-4-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): 0.061838012
• LogD (pH = 7.4): 1.037644
• Log P: 3.5135152
• 摩尔折射率: 112.1646 cm^3
• 极化性: 40.34388 Å^3
• 极化表面积: 42.16 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: 2.53
• LOG S: -2.78
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4