2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 725122
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CC1C(=O)Nc2c1c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18N2O4S/c1-9-5-10(2)15-12(16(20)18-13(15)6-9)7-14(19)17-11-3-4-23(21,22)8-11/h3-6,11-12H,7-8H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: QYXRPNAWBQMIHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.778711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27918792
• LogD (pH = 7.4): 0.27918622
• Log P: 0.27918798
• 摩尔折射率: 87.6882 cm^3
• 极化性: 33.52176 Å^3
• 极化表面积: 92.34 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: 2
• Log P: -0.04
• LOG S: -3.31
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3