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

• ChemBase编号: 715925
• 分子式: C21H19N5O4S
• 平均质量: 437.47166
• 单一同位素质量: 437.11577511
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H19N5O4S/c1-26(11-14-2-4-15-16(8-14)25-31-24-15)21(27)7-6-19-22-23-20(30-19)10-13-3-5-17-18(9-13)29-12-28-17/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: JKYOEGDJEFQINO-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-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9917625
• LogD (pH = 7.4): 1.9917628
• Log P: 1.9917628
• 摩尔折射率: 113.9577 cm^3
• 极化性: 43.780865 Å^3
• 极化表面积: 103.47 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: 8
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.51
• 极化表面积: 103.47 Å^2
• 可自由旋转的化学键: 7