6-hydroxy-7-methoxy-4-(2-phenylphenyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 830215
• 分子式: C22H19NO3
• 平均质量: 345.39116
• 单一同位素质量: 345.13649347
• SMILES: c12C(c3c(c4ccccc4)cccc3)CC(=O)Nc1cc(c(c2)O)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H19NO3/c1-26-21-13-19-18(11-20(21)24)17(12-22(25)23-19)16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-11,13,17,24H,12H2,1H3,(H,23,25)
• InChIKey: OEGQZLJLVWBZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-methoxy-4-(2-phenylphenyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-hydroxy-7-methoxy-4-(2-phenylphenyl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-biphenyl-2-yl-6-hydroxy-7-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Log P: 4.1234307
• 摩尔折射率: 102.4098 cm^3
• 极化性: 40.00828 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.833859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1234107
• LogD (pH = 7.4): 4.1218452

Provided by Chembridge

• Log P: 3.67
• LOG S: -4.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2