N,N-dimethyl-5-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 596697
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1c(=O)c(C)nc2c1cccc2)C
• InChI: InChI=1S/C17H17N3O3/c1-11-16(21)20(14-7-5-4-6-13(14)18-11)10-12-8-9-15(23-12)17(22)19(2)3/h4-9H,10H2,1-3H3
• InChIKey: LQNIXOXGDNBPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]furan-2-carboxamide
• 别名: N,N-dimethyl-5-[(3-methyl-2-oxoquinoxalin-1(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0957185
• LogD (pH = 7.4): 1.0957345
• Log P: 1.0957346
• 摩尔折射率: 87.8233 cm^3
• 极化性: 31.874348 Å^3
• 极化表面积: 66.12 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.85
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3