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

• ChemBase编号: 468087
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(=O)ccc2c1cccc2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1c(=O)ccc2c1cccc2)N(C)C
• InChI: InChI=1S/C17H16N2O3/c1-18(2)17(21)15-9-8-13(22-15)11-19-14-6-4-3-5-12(14)7-10-16(19)20/h3-10H,11H2,1-2H3
• InChIKey: DVWGRHDTAJYJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.979567 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4639217
• LogD (pH = 7.4): 1.4639217
• Log P: 1.4639217
• 摩尔折射率: 84.1479 cm^3

Provided by Chembridge

• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.65