3-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 622219
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OC1CN(Cc2c1cccc2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C21H18N2O3/c24-19-13-23(12-15-8-4-5-9-16(15)19)21(26)17-10-11-18(22-20(17)25)14-6-2-1-3-7-14/h1-11,19,24H,12-13H2,(H,22,25)
• InChIKey: SUDCSQAUPVDODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-phenyl-1H-pyridin-2-one
• 别名: 3-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.108983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.387775
• LogD (pH = 7.4): 1.3870333
• Log P: 1.3877845
• 摩尔折射率: 100.548 cm^3
• 极化性: 37.651203 Å^3
• 极化表面积: 69.64 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: 1.24
• LOG S: -3.29
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2