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

• ChemBase编号: 713940
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H16N4O3/c23-15-2-1-3-16-17(15)14(9-25-16)18(24)20-8-12-4-6-13(7-5-12)22-11-19-10-21-22/h4-7,9-11H,1-3,8H2,(H,20,24)
• InChIKey: PYEGMHPHPKFTOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3834543
• LogD (pH = 7.4): 1.3835506
• Log P: 1.3835522
• 摩尔折射率: 92.9951 cm^3
• 极化性: 34.373135 Å^3
• 极化表面积: 90.02 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.73
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4