2-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 756175
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2,25)12-11-15-7-9-16(10-8-15)20(24)22-13-17-5-3-4-6-18(17)19(23)14-22/h3-10,19,23,25H,11-14H2,1-2H3
• InChIKey: CJAJYOODVOJHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydro-4-isoquinolinol

理论计算性质

JChem

• Acid pKa: 14.015108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7796354
• LogD (pH = 7.4): 2.7796354
• Log P: 2.7796354
• 摩尔折射率: 99.2884 cm^3
• 极化性: 37.907536 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4