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

• ChemBase编号: 696948
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N4O4/c23-13-4-1-5-14-16(13)12(10-25-14)18(24)20-8-6-15-21-17(22-26-15)11-3-2-7-19-9-11/h2-3,7,9-10H,1,4-6,8H2,(H,20,24)
• InChIKey: QHZMGJGCNGBNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: 4-oxo-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: 4-oxo-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.428821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0651003
• LogD (pH = 7.4): 1.0708125
• Log P: 1.0708863
• 摩尔折射率: 103.356 cm^3
• 极化性: 34.572914 Å^3
• 极化表面积: 111.12 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: 1.37
• LOG S: -2.94
• 极化表面积: 111.12 Å^2
• 可自由旋转的化学键: 5