2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 608816
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: n1c(noc1C(C)C)CN(C(=O)C(Oc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O5/c1-10(2)16-18-15(19-25-16)8-20(4)17(21)11(3)24-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: VNNRVTQPOYKGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 17.248514
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6024454
• LogD (pH = 7.4): 2.6024454
• Log P: 2.6024454
• 摩尔折射率: 88.8637 cm^3
• 极化性: 34.132828 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.07
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6