N-(4-acetamidophenyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217535
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ccc(NC(=O)C)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H22N2O5/c1-12-11-30-22-14(3)23-19(9-18(12)22)13(2)20(24(29)31-23)10-21(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: QTISHVBTNMQYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetamidophenyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(4-acetamidophenyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273445
• PubChem CID: 4968028

理论计算性质

• Acid pKa: 10.944037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4606085
• LogD (pH = 7.4): 3.4604862
• Log P: 3.4606102
• 摩尔折射率: 118.5179 cm^3
• 极化性: 44.797195 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