1-[2-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]ethan-1-one

• ChemBase编号: 643131
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ccc1O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(ccc1O)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17NO2/c1-11(19)16-9-12(5-6-17(16)20)14-4-2-3-13-10-18-8-7-15(13)14/h2-6,9,18,20H,7-8,10H2,1H3
• InChIKey: SOGNQIMGIJELLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]ethanone
• 别名: 1-[2-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 8.863106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.007887602
• LogD (pH = 7.4): 1.2508736
• Log P: 2.4062548
• 摩尔折射率: 80.1355 cm^3
• 极化性: 31.899113 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.01
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2