N-(2-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

• ChemBase编号: 640494
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(ccn1)CCN1C(=O)CCC1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nccn1CCN1CCCC1=O
• InChI: InChI=1S/C20H21N5O2/c1-14(26)22-16-5-7-17-15(13-16)4-6-18(23-17)20-21-8-10-25(20)12-11-24-9-2-3-19(24)27/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,22,26)
• InChIKey: ULOWUMOGAVUNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]imidazol-2-yl}quinolin-6-yl)acetamide
• 别名: N-(2-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.273821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3549283
• LogD (pH = 7.4): 1.3569534
• Log P: 1.3569793
• 摩尔折射率: 112.609 cm^3
• 极化性: 40.43799 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.55
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5