1-ethyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 563416
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C1(C(=O)N(Cc2nc3c(nc2)cccc3)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-3-21-10-12(8-16(21)22)17(23)20(2)11-13-9-18-14-6-4-5-7-15(14)19-13/h4-7,9,12H,3,8,10-11H2,1-2H3
• InChIKey: MYLZQTJVMFINQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-oxo-N-(2-quinoxalinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15168512
• LogD (pH = 7.4): 0.15171342
• Log P: 0.15171377
• 摩尔折射率: 85.0875 cm^3
• 极化性: 34.311962 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4