N-(4-sulfamoylphenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217516
• 分子式: C22H20N2O6S
• 平均质量: 440.469
• 单一同位素质量: 440.10420737
• SMILES: S(=O)(=O)(c1ccc(NC(=O)Cc2c(c3c(oc2=O)cc2c(c(c(o2)C)C)c3)C)cc1)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C22H20N2O6S/c1-11-13(3)29-19-10-20-17(8-16(11)19)12(2)18(22(26)30-20)9-21(25)24-14-4-6-15(7-5-14)31(23,27)28/h4-8,10H,9H2,1-3H3,(H,24,25)(H2,23,27,28)
• InChIKey: ICNYJLLEBMOPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-sulfamoylphenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(4-sulfamoylphenyl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273426
• PubChem CID: 16407529

理论计算性质

• Acid pKa: 10.188111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5150623
• LogD (pH = 7.4): 2.5144298
• Log P: 2.5150704
• 摩尔折射率: 115.9213 cm^3
• 极化性: 45.212337 Å^3
• 极化表面积: 128.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds