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

• ChemBase编号: 482634
• 分子式: C23H20N4O4
• 平均质量: 416.4293
• 单一同位素质量: 416.14845514
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(NCc1cnc2c(c1)cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N4O4/c28-21(25-13-16-9-17-3-1-2-4-18(17)24-12-16)7-8-22-26-27-23(31-22)11-15-5-6-19-20(10-15)30-14-29-19/h1-6,9-10,12H,7-8,11,13-14H2,(H,25,28)
• InChIKey: ZQZVPQWSXOXKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.762712
• LogD (pH = 7.4): 1.781862
• Log P: 1.7821122
• 摩尔折射率: 112.4999 cm^3
• 极化性: 44.032722 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.71
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7