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

• ChemBase编号: 558107
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)8-20-10-18-6-12(20)7-19-17(22)13-9-23-15-5-3-4-14(21)16(13)15/h6,9-11H,3-5,7-8H2,1-2H3,(H,19,22)
• InChIKey: BLJLWFBPLSVBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7784997
• LogD (pH = 7.4): 1.2212394
• Log P: 1.2537637
• 摩尔折射率: 86.9325 cm^3
• 极化性: 32.29616 Å^3
• 极化表面积: 77.13 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.47
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5