N,6-dimethyl-4-oxo-N-(quinoxalin-2-ylmethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 597002
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H15N3O3/c1-11-7-13(21)8-16(23-11)17(22)20(2)10-12-9-18-14-5-3-4-6-15(14)19-12/h3-9H,10H2,1-2H3
• InChIKey: UGMQJVGXNZETKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-oxo-N-(quinoxalin-2-ylmethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: N,6-dimethyl-4-oxo-N-(quinoxalin-2-ylmethyl)pyran-2-carboxamide
• 别名: N,6-dimethyl-4-oxo-N-(quinoxalin-2-ylmethyl)-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1930372
• LogD (pH = 7.4): 1.1930655
• Log P: 1.1930659
• 摩尔折射率: 86.1583 cm^3
• 极化性: 33.385735 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.83
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3