1-{4-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 718092
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC1CN(Cc2csc(c2)C(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C16H17NO2S/c1-11(18)16-6-12(10-20-16)7-17-8-13-4-2-3-5-14(13)15(19)9-17/h2-6,10,15,19H,7-9H2,1H3
• InChIKey: BZSMYAFCFSGPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 13.997612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3708662
• LogD (pH = 7.4): 2.1976378
• Log P: 2.230537
• 摩尔折射率: 81.0231 cm^3
• 极化性: 31.093624 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.68
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3