2-[4-(1,3-oxazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 680234
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C19H16N2O3/c22-17-11-21(10-15-3-1-2-4-16(15)17)19(23)14-7-5-13(6-8-14)18-9-20-12-24-18/h1-9,12,17,22H,10-11H2
• InChIKey: JXBAYGAVPJJDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6257161
• LogD (pH = 7.4): 1.6257215
• Log P: 1.6257216
• 摩尔折射率: 89.7826 cm^3
• 极化性: 35.09226 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: 0.5
• LOG S: -2.66
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2