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

• ChemBase编号: 196294
• 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)CCc2c(c3c(oc2=O)cc2c(c3)c(co2)C)C)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H20N2O6S/c1-12-11-29-19-10-20-18(9-17(12)19)13(2)16(22(26)30-20)7-8-21(25)24-14-3-5-15(6-4-14)31(23,27)28/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H2,23,27,28)
• InChIKey: PJVXJLPKOWZJDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252204
• PubChem CID: 1800518

理论计算性质

• Acid pKa: 10.274483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7600713
• LogD (pH = 7.4): 2.7595644
• Log P: 2.7600777
• 摩尔折射率: 115.3726 cm^3
• 极化性: 45.28893 Å^3
• 极化表面积: 128.7 Å^2
• 可自由旋转的化学键: 5
• 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