N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 781470
• 分子式: C17H17NO5S
• 平均质量: 347.38558
• 单一同位素质量: 347.08274365
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H17NO5S/c1-10-6-17(20)23-15-5-11(2)14(8-13(10)15)18-16(19)7-12-3-4-24(21,22)9-12/h3-6,8,12H,7,9H2,1-2H3,(H,18,19)
• InChIKey: ZXVIEZIZMZPQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.664481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0431988
• LogD (pH = 7.4): 1.0431986
• Log P: 1.0431988
• 摩尔折射率: 91.7576 cm^3
• 极化性: 34.804344 Å^3
• 极化表面积: 89.54 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.54
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3