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

• ChemBase编号: 219007
• 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)Nc1cc3c([nH]cc3)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H20N2O4/c1-12-11-29-22-14(3)23-18(9-17(12)22)13(2)19(24(28)30-23)10-21(27)26-16-4-5-20-15(8-16)6-7-25-20/h4-9,11,25H,10H2,1-3H3,(H,26,27)
• InChIKey: RVISDKVLNALCFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274917
• PubChem CID: 16408935

理论计算性质

• Acid pKa: 10.9408865
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.32166
• LogD (pH = 7.4): 4.321537
• Log P: 4.3216615
• 摩尔折射率: 114.7414 cm^3
• 极化性: 45.132515 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: Rare Derivatives of Natural Compounds