5-(8-methoxy-2-methylquinolin-5-yl)furan-2-carboxamide

• ChemBase编号: 826481
• 分子式: C16H14N2O3
• 平均质量: 282.29396
• 单一同位素质量: 282.10044232
• SMILES: c1(oc(C(=O)N)cc1)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(o1)C(=O)N
• InChI: InChI=1S/C16H14N2O3/c1-9-3-4-11-10(5-6-13(20-2)15(11)18-9)12-7-8-14(21-12)16(17)19/h3-8H,1-2H3,(H2,17,19)
• InChIKey: MXCDQKGZTQRPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-2-methylquinolin-5-yl)furan-2-carboxamide
• IUPAC传统名: 5-(8-methoxy-2-methylquinolin-5-yl)furan-2-carboxamide
• 别名: 5-(8-methoxy-2-methylquinolin-5-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.069076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5806391
• LogD (pH = 7.4): 1.5826867
• Log P: 1.5827128
• 摩尔折射率: 77.517 cm^3
• 极化性: 31.896502 Å^3
• 极化表面积: 78.35 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: 1
• Log P: 1.78
• LOG S: -2.78
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3