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

• ChemBase编号: 727614
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H16N2O3/c22-17-12-21(11-14-8-4-5-9-15(14)17)19(23)16-10-20-24-18(16)13-6-2-1-3-7-13/h1-10,17,22H,11-12H2
• InChIKey: UBCHVZLEHPJWIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0483754
• LogD (pH = 7.4): 2.0483756
• Log P: 2.0483756
• 摩尔折射率: 90.5152 cm^3
• 极化性: 35.106216 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: 0.42
• LOG S: -2.66
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2