2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 418382
• 分子式: C16H18N2O2S2
• 平均质量: 334.45632
• 单一同位素质量: 334.08096983
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S2/c1-2-21-16-17-12(10-22-16)7-15(20)18-8-11-5-3-4-6-13(11)14(19)9-18/h3-6,10,14,19H,2,7-9H2,1H3
• InChIKey: BYVPYOROYOVCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7068923
• LogD (pH = 7.4): 2.706909
• Log P: 2.7069094
• 摩尔折射率: 89.9773 cm^3
• 极化性: 34.766525 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4