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

• ChemBase编号: 383938
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H22N4O2/c28-21(25-16-18-8-10-20-19(15-18)7-4-14-24-20)11-13-23-27-26-22(29-23)12-9-17-5-2-1-3-6-17/h1-8,10,14-15H,9,11-13,16H2,(H,25,28)
• InChIKey: PSNYPJBVAVSKMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5671048
• LogD (pH = 7.4): 2.6029685
• Log P: 2.6034474
• 摩尔折射率: 111.334 cm^3
• 极化性: 43.34073 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.7
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8