5-hydroxy-2-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 115439
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCc2c1cccc2O
• Canonical SMILES: Cc1cccc(c1)CN1CCc2c(C1=O)cccc2O
• InChI: InChI=1S/C17H17NO2/c1-12-4-2-5-13(10-12)11-18-9-8-14-15(17(18)20)6-3-7-16(14)19/h2-7,10,19H,8-9,11H2,1H3
• InChIKey: HKXDQOGGSTUMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 5-hydroxy-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
• 别名: 5-hydroxy-2-(3-methylbenzyl)-3,4-dihydroisoquinolin-1(2H)-one

登记号

• MDL号: MFCD11986533
• PubChem SID: 162100520
• PubChem CID: 33677301

理论计算性质

• Acid pKa: 8.646521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.245148
• LogD (pH = 7.4): 3.2216737
• Log P: 3.245456
• 摩尔折射率: 79.8741 cm^3
• 极化性: 29.913458 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

分子性质

理化性质

• 分配系数: 3.121

产品相关信息

• 纯度: 95+%