1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(naphthalen-1-yl)ethan-1-one

• ChemBase编号: 510489
• 分子式: C21H19NO2
• 平均质量: 317.38106
• 单一同位素质量: 317.14157885
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H19NO2/c23-20-14-22(13-17-7-2-4-11-19(17)20)21(24)12-16-9-5-8-15-6-1-3-10-18(15)16/h1-11,20,23H,12-14H2
• InChIKey: HMMXHUKTQOLDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(naphthalen-1-yl)ethanone
• 别名: 2-(1-naphthylacetyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.03466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0862458
• LogD (pH = 7.4): 3.0862458
• Log P: 3.0862458
• 摩尔折射率: 94.5611 cm^3
• 极化性: 37.779472 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.2
• LOG S: -4.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2