4-(5-ethylfuran-2-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 528144
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c12c(C(c3oc(cc3)CC)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C16H17NO3/c1-3-10-4-5-15(20-10)12-7-16(19)17-13-8-14(18)9(2)6-11(12)13/h4-6,8,12,18H,3,7H2,1-2H3,(H,17,19)
• InChIKey: VOUBGRMDAUVVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylfuran-2-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(5-ethylfuran-2-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(5-ethyl-2-furyl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.53386
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8516347
• LogD (pH = 7.4): 2.8485136
• Log P: 2.8516746
• 摩尔折射率: 77.9932 cm^3
• 极化性: 28.755009 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2