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

• ChemBase编号: 410847
• 分子式: C17H15N3O5
• 平均质量: 341.3181
• 单一同位素质量: 341.1011706
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H15N3O5/c1-9-14(15-10(21)4-2-5-11(15)24-9)16(22)18-8-13-19-17(25-20-13)12-6-3-7-23-12/h3,6-7H,2,4-5,8H2,1H3,(H,18,22)
• InChIKey: KQCVBZWRIPNPNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.325994
• LogD (pH = 7.4): 1.3259938
• Log P: 1.325994
• 摩尔折射率: 98.2283 cm^3
• 极化性: 32.336693 Å^3
• 极化表面积: 111.37 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4