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

• ChemBase编号: 368876
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c1-2-14-3-5-16(22-11-14)12-23-19(26)7-8-20-24-25-21(29-20)10-15-4-6-17-18(9-15)28-13-27-17/h3-6,9,11H,2,7-8,10,12-13H2,1H3,(H,23,26)
• InChIKey: FWZGIPJIRDOKAZ-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-[(5-ethylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(5-ethylpyridin-2-yl)methyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.559683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3966217
• LogD (pH = 7.4): 1.4455829
• Log P: 1.4462471
• 摩尔折射率: 105.5417 cm^3
• 极化性: 40.170277 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -4.3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7