2-(5-acetylthiophen-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 839848
• 分子式: C17H17NO2S
• 平均质量: 299.38738
• 单一同位素质量: 299.09799979
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17NO2S/c1-12(19)16-8-13(11-21-16)9-17(20)18-7-6-14-4-2-3-5-15(14)10-18/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: HEVNOYLHXUWMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 1-{4-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.486294
• LogD (pH = 7.4): 2.486294
• Log P: 2.486294
• 摩尔折射率: 84.1961 cm^3
• 极化性: 32.004955 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3