N-(1H-indol-4-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 228028
• 分子式: C24H20N2O4
• 平均质量: 400.4266
• 单一同位素质量: 400.14230713
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1c3c([nH]cc3)ccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H20N2O4/c1-12-11-29-22-14(3)23-17(9-16(12)22)13(2)18(24(28)30-23)10-21(27)26-20-6-4-5-19-15(20)7-8-25-19/h4-9,11,25H,10H2,1-3H3,(H,26,27)
• InChIKey: QAGHOQASQPZTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(1H-indol-4-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164283938
• PubChem CID: 71755147

理论计算性质

• Acid pKa: 10.9257965
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.32166
• LogD (pH = 7.4): 4.3215322
• Log P: 4.3216615
• 摩尔折射率: 114.7414 cm^3
• 极化性: 45.135242 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