3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 495570
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(oc(n1)CCC(=O)N(CC(=C)C)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2)CC(=C)C
• InChI: InChI=1S/C18H21N3O4/c1-4-21(10-12(2)3)17(22)8-7-16-19-20-18(25-16)13-5-6-14-15(9-13)24-11-23-14/h5-6,9H,2,4,7-8,10-11H2,1,3H3
• InChIKey: FYZGVDXIBGQEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5224451
• LogD (pH = 7.4): 1.5224453
• Log P: 1.5224453
• 摩尔折射率: 102.995 cm^3
• 极化性: 35.741425 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6