N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 672977
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(noc2c1CCCC2)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H20N4O4/c21-15(14-10-4-1-2-5-11(10)23-20-14)17-8-7-13-18-16(24-19-13)12-6-3-9-22-12/h12H,1-9H2,(H,17,21)
• InChIKey: PKIGLEGOMKYSIV-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}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.499911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6717844
• LogD (pH = 7.4): 1.6717813
• Log P: 1.6717845
• 摩尔折射率: 86.236 cm^3
• 极化性: 31.51749 Å^3
• 极化表面积: 103.28 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: -0.05
• LOG S: -2.89
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 5