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

• ChemBase编号: 728668
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: N1(C(=O)Cc2onc(c2)C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1onc(c1)C
• InChI: InChI=1S/C15H16N2O3/c1-10-6-12(20-16-10)7-15(19)17-8-11-4-2-3-5-13(11)14(18)9-17/h2-6,14,18H,7-9H2,1H3
• InChIKey: GEKZVUSYJFLBLT-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-[(3-methylisoxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.512681
• LogD (pH = 7.4): 0.51268566
• Log P: 0.5126858
• 摩尔折射率: 74.0219 cm^3
• 极化性: 27.98624 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.7
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2