2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 364550
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC(O)c2c(C1)cccc2)C
• InChI: InChI=1S/C16H18N2O3/c1-3-14-17-10(2)15(21-14)16(20)18-8-11-6-4-5-7-12(11)13(19)9-18/h4-7,13,19H,3,8-9H2,1-2H3
• InChIKey: UGBHYZKQKJRSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9334663
• LogD (pH = 7.4): 0.93346685
• Log P: 0.933467
• 摩尔折射率: 78.3055 cm^3
• 极化性: 29.545738 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: -0.48
• LOG S: -2.05
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2