N-[2-(1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 198349
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O4/c1-15-11-21(24-18-6-4-7-19(18)25(29)31-22(24)12-15)30-14-23(28)26-10-9-16-13-27-20-8-3-2-5-17(16)20/h2-3,5,8,11-13,27H,4,6-7,9-10,14H2,1H3,(H,26,28)
• InChIKey: OTNBAVZRACURFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164254259
• PubChem CID: 1802161

理论计算性质

• Acid pKa: 15.002802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8215106
• LogD (pH = 7.4): 3.8215106
• Log P: 3.8215106
• 摩尔折射率: 117.7485 cm^3
• 极化性: 46.305206 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6
• 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