N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 646581
• 分子式: C15H16N2O4S
• 平均质量: 320.36354
• 单一同位素质量: 320.083078
• SMILES: S1(=O)(=O)CC(NC(=O)C(=O)N2Cc3c(CC2)cccc3)C=C1
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)cccc2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O4S/c18-14(16-13-6-8-22(20,21)10-13)15(19)17-7-5-11-3-1-2-4-12(11)9-17/h1-4,6,8,13H,5,7,9-10H2,(H,16,18)
• InChIKey: LJSABJXTUMWSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-oxoacetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.775204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3459988
• LogD (pH = 7.4): -0.34601483
• Log P: -0.3459986
• 摩尔折射率: 81.1564 cm^3
• 极化性: 31.848354 Å^3
• 极化表面积: 83.55 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: -0.46
• LOG S: -2.45
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2