N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 702428
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C16H19N3O4/c1-4-14-17-15(23-18-14)8-19(10(2)3)16(20)11-5-6-12-13(7-11)22-9-21-12/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: WTRSZROWSDMXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5430567
• LogD (pH = 7.4): 2.5430567
• Log P: 2.5430567
• 摩尔折射率: 83.6711 cm^3
• 极化性: 31.375523 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.83
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3