N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 529745
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: n1c(onc1CNC(=O)CC1c2c(CC1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O4/c25-20(10-14-6-5-13-3-1-2-4-16(13)14)22-11-19-23-21(28-24-19)15-7-8-17-18(9-15)27-12-26-17/h1-4,7-9,14H,5-6,10-12H2,(H,22,25)
• InChIKey: PZRNWCJNXPRFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.807319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5755913
• LogD (pH = 7.4): 3.57559
• Log P: 3.5755913
• 摩尔折射率: 112.081 cm^3
• 极化性: 39.237766 Å^3

Provided by Chembridge

• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.46