1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 431217
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1c(CC(=O)N2Cc3c(C(C2)O)cccc3)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-14-18(22-21(26-14)15-7-3-2-4-8-15)11-20(25)23-12-16-9-5-6-10-17(16)19(24)13-23/h2-10,19,24H,11-13H2,1H3
• InChIKey: LKXZUXLGQBYMET-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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.648836
• LogD (pH = 7.4): 2.648842
• Log P: 2.6488423
• 摩尔折射率: 108.6996 cm^3
• 极化性: 38.2356 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.76
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3