2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 482743
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1oc(cc1CC(C)C)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N2O4/c1-11(2)5-13-8-14(23-19-13)9-18-17(20)7-12-3-4-15-16(6-12)22-10-21-15/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,18,20)
• InChIKey: CDUHRVNSSACDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[(3-isobutylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.062883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2234716
• LogD (pH = 7.4): 2.2234735
• Log P: 2.2234745
• 摩尔折射率: 84.1515 cm^3
• 极化性: 32.418877 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.17
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6