4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 832800
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: c12c(C(/C(=C/c3occc3)/C)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)/C(=C/c1ccco1)/C)C
• InChI: InChI=1S/C17H17NO3/c1-10(6-12-4-3-5-21-12)13-8-17(20)18-15-9-16(19)11(2)7-14(13)15/h3-7,9,13,19H,8H2,1-2H3,(H,18,20)/b10-6+
• InChIKey: KQPUQPXSLBVDPJ-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(E)-2-(2-furyl)-1-methylvinyl]-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535677
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0607817
• LogD (pH = 7.4): 3.057674
• Log P: 3.0608215
• 摩尔折射率: 82.8431 cm^3
• 极化性: 30.504156 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: 2.81
• LOG S: -3.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2