4-[(3Z)-hex-3-en-1-yl]-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 322020
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: c12NC(=O)CC(c1cc(c(c2)O)C)CC/C=C\CC
• Canonical SMILES: Cc1cc2C(CC/C=C\CC)CC(=O)Nc2cc1O
• InChI: InChI=1S/C16H21NO2/c1-3-4-5-6-7-12-9-16(19)17-14-10-15(18)11(2)8-13(12)14/h4-5,8,10,12,18H,3,6-7,9H2,1-2H3,(H,17,19)/b5-4-
• InChIKey: VFKFOWGQKXLSBD-PLNGDYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.539674
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8743763
• LogD (pH = 7.4): 3.8712966
• Log P: 3.8744156
• 摩尔折射率: 79.8782 cm^3
• 极化性: 29.49517 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4