N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 771407
• 分子式: C15H16N4O5
• 平均质量: 332.31134
• 单一同位素质量: 332.11206963
• SMILES: n1c(onc1CNC(=O)C1OCCNC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CNCCO1)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N4O5/c20-14(12-6-16-3-4-21-12)17-7-13-18-15(24-19-13)9-1-2-10-11(5-9)23-8-22-10/h1-2,5,12,16H,3-4,6-8H2,(H,17,20)
• InChIKey: KYSMKUIWCJCTPG-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}morpholine-2-carboxamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine-2-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.8860655
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8271089
• LogD (pH = 7.4): -0.120881274
• Log P: 0.37645945
• 摩尔折射率: 91.9246 cm^3
• 极化性: 32.036976 Å^3
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.36
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 4