N-(1H-indol-5-yl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 219042
• 分子式: C24H20N2O4
• 平均质量: 400.4266
• 单一同位素质量: 400.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H20N2O4/c1-12-14(3)29-21-11-22-18(9-17(12)21)13(2)19(24(28)30-22)10-23(27)26-16-4-5-20-15(8-16)6-7-25-20/h4-9,11,25H,10H2,1-3H3,(H,26,27)
• InChIKey: QDULRNIDFNLVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(1H-indol-5-yl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274952
• PubChem CID: 16408968

理论计算性质

• Acid pKa: 10.942198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0078
• LogD (pH = 7.4): 4.007677
• Log P: 4.0078015
• 摩尔折射率: 114.8499 cm^3
• 极化性: 45.129803 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 3
• 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