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

• ChemBase编号: 218968
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H22N2O5/c1-12-14(3)30-21-11-22-19(9-18(12)21)13(2)20(24(29)31-22)10-23(28)26-17-7-5-16(6-8-17)25-15(4)27/h5-9,11H,10H2,1-4H3,(H,25,27)(H,26,28)
• InChIKey: FOHAARASXIKTCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274878
• PubChem CID: 4868941

理论计算性质

• Acid pKa: 10.945351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1467483
• LogD (pH = 7.4): 3.1466265
• Log P: 3.14675
• 摩尔折射率: 118.6264 cm^3
• 极化性: 44.794556 Å^3
• 极化表面积: 97.64 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