N-methyl-5-[(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 726788
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N2O3/c1-11-9-15(20)13-5-3-4-6-14(13)19(11)10-12-7-8-16(22-12)17(21)18-2/h3-9H,10H2,1-2H3,(H,18,21)
• InChIKey: ZJEJAFKKHRTKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-4-oxoquinolin-1-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-[(2-methyl-4-oxoquinolin-1(4H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.840004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7669704
• LogD (pH = 7.4): 1.7669722
• Log P: 1.7669723
• 摩尔折射率: 85.9287 cm^3
• 极化性: 30.902025 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.54
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 3