3-(3-chloro-1,2-oxazol-5-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 457328
• 分子式: C15H15ClN2O3
• 平均质量: 306.7442
• 单一同位素质量: 306.07712003
• SMILES: N1(C(=O)CCc2cc(no2)Cl)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H15ClN2O3/c16-14-7-11(21-17-14)5-6-15(20)18-8-10-3-1-2-4-12(10)13(19)9-18/h1-4,7,13,19H,5-6,8-9H2
• InChIKey: YULKDKGUOHNRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-[3-(3-chloroisoxazol-5-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4941987
• LogD (pH = 7.4): 1.4941986
• Log P: 1.4941987
• 摩尔折射率: 80.0515 cm^3
• 极化性: 30.065502 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: 0.92
• LOG S: -2.45
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3