N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 216398
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc(C)cc3c1c1CCCc1c(=O)o3)c[nH]2
• InChI: InChI=1S/C26H26N2O5/c1-15-10-22(25-18-4-3-5-19(18)26(30)33-23(25)11-15)32-14-24(29)27-9-8-16-13-28-21-7-6-17(31-2)12-20(16)21/h6-7,10-13,28H,3-5,8-9,14H2,1-2H3,(H,27,29)
• InChIKey: KEBDCGSEFVBTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-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-(5-methoxy-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: 164272308
• PubChem CID: 16406751

理论计算性质

• Acid pKa: 14.901012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6638393
• LogD (pH = 7.4): 3.6638393
• Log P: 3.6638393
• 摩尔折射率: 124.2117 cm^3
• 极化性: 48.81842 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 7
• 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