3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 353666
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1nc(oc1CCC(=O)NCc1cc2c(nccc2)cc1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O2/c30-23(27-18-20-12-13-22-21(17-20)10-6-16-26-22)14-15-25-29-28-24(31-25)11-5-4-9-19-7-2-1-3-8-19/h1-3,6-8,10,12-13,16-17H,4-5,9,11,14-15,18H2,(H,27,30)
• InChIKey: BWIVWAOXNZOOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide
• 别名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(6-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.947632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4562423
• LogD (pH = 7.4): 3.492106
• Log P: 3.4925847
• 摩尔折射率: 120.536 cm^3
• 极化性: 47.02998 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.53
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10