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

• ChemBase编号: 726762
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(oc(n1)C)c1ccc(c2ccc(cc2)OCCN2CCCC2)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C21H23N3O2/c1-16-22-23-21(26-16)19-6-4-17(5-7-19)18-8-10-20(11-9-18)25-15-14-24-12-2-3-13-24/h4-11H,2-3,12-15H2,1H3
• InChIKey: WCPVLXYIQDFSFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16120502
• LogD (pH = 7.4): 1.4525992
• Log P: 3.0165167
• 摩尔折射率: 113.6854 cm^3
• 极化性: 40.981346 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.85
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6