N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 620532
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: n1c(onc1CCNC(=O)c1cc2c(OCO2)cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17N3O5/c20-15(10-3-4-11-13(8-10)23-9-22-11)17-6-5-14-18-16(24-19-14)12-2-1-7-21-12/h3-4,8,12H,1-2,5-7,9H2,(H,17,20)
• InChIKey: XUACHFVGKLCZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.409217
• LogD (pH = 7.4): 1.4092171
• Log P: 1.4092171
• 摩尔折射率: 83.4192 cm^3
• 极化性: 31.481112 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.76
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 5