N-[2-(dimethylsulfamoyl)ethyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 655853
• 分子式: C14H16N2O5S
• 平均质量: 324.35224
• 单一同位素质量: 324.07799262
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H16N2O5S/c1-16(2)22(19,20)8-7-15-14(18)13-9-11(17)10-5-3-4-6-12(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,15,18)
• InChIKey: QNWBIQXRPXBPBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-4-oxochromene-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39339262
• LogD (pH = 7.4): -0.3933927
• Log P: -0.3933926
• 摩尔折射率: 81.3274 cm^3
• 极化性: 31.434717 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.82
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4