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

• ChemBase编号: 219089
• 分子式: C23H18N2O4
• 平均质量: 386.40002
• 单一同位素质量: 386.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H18N2O4/c1-12-11-28-20-10-21-17(8-16(12)20)13(2)18(23(27)29-21)9-22(26)25-15-3-4-19-14(7-15)5-6-24-19/h3-8,10-11,24H,9H2,1-2H3,(H,25,26)
• InChIKey: RCSNXGUGUFNVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274999
• PubChem CID: 16409007

理论计算性质

• Acid pKa: 10.942207
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8082387
• LogD (pH = 7.4): 3.8081157
• Log P: 3.8082402
• 摩尔折射率: 109.7002 cm^3
• 极化性: 43.365013 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