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

• ChemBase编号: 362457
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O4S/c1-12(21-13(2)30-14(3)22-21)25(4)20(26)8-7-18-23-24-19(29-18)10-15-5-6-16-17(9-15)28-11-27-16/h5-6,9,12H,7-8,10-11H2,1-4H3
• InChIKey: DYPVAZNPJULPQU-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-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.6
• LOG S: -4.12
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7

JChem

• LogD (pH = 5.5): 1.9228032
• LogD (pH = 7.4): 1.9260466
• Log P: 1.9260881
• 摩尔折射率: 112.1524 cm^3
• 极化性: 42.49255 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
• 质子受体: 6
• 质子供体: 0