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

• ChemBase编号: 489349
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H22N4O4/c1-28(14-18-4-2-3-17-13-25-10-9-19(17)18)24(29)8-7-22-26-27-23(32-22)12-16-5-6-20-21(11-16)31-15-30-20/h2-6,9-11,13H,7-8,12,14-15H2,1H3
• InChIKey: ZFGTUDYGCZEQLK-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-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(5-isoquinolinylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5103549
• LogD (pH = 7.4): 1.6183188
• Log P: 1.619938
• 摩尔折射率: 117.7686 cm^3
• 极化性: 45.86721 Å^3
• 极化表面积: 90.58 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: 0
• Log P: 0.21
• LOG S: -3.47
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7