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

• ChemBase编号: 663451
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: c12c(C(/C(=C/c3ccccc3)/C)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)/C(=C/c1ccccc1)/C)C
• InChI: InChI=1S/C19H19NO2/c1-12(8-14-6-4-3-5-7-14)15-10-19(22)20-17-11-18(21)13(2)9-16(15)17/h3-9,11,15,21H,10H2,1-2H3,(H,20,22)/b12-8+
• InChIKey: XTDHGNVDHQDFSV-XYOKQWHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535678
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.000535
• LogD (pH = 7.4): 3.9974272
• Log P: 4.000575
• 摩尔折射率: 90.4522 cm^3
• 极化性: 33.650303 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2