N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 487832
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCCc1nc[nH]c1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O2/c1-2-15(16(22)19-8-7-13-9-18-11-20-13)21-10-12-5-3-4-6-14(12)17(21)23/h3-6,9,11,15H,2,7-8,10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: GHUBBATXAWLWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.0943165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14385666
• LogD (pH = 7.4): 0.88092977
• Log P: 0.93295664
• 摩尔折射率: 87.0504 cm^3
• 极化性: 32.945786 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.63
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6