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

• ChemBase编号: 212371
• 分子式: C24H22N2O4
• 平均质量: 402.44248
• 单一同位素质量: 402.15795719
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCc1c[nH]c4c1cccc4)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c27-23(25-11-10-15-13-26-21-7-2-1-4-17(15)21)14-29-16-8-9-19-18-5-3-6-20(18)24(28)30-22(19)12-16/h1-2,4,7-9,12-13,26H,3,5-6,10-11,14H2,(H,25,27)
• InChIKey: SNMCHTPSWMHGON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268281
• PubChem CID: 4964765

理论计算性质

• Acid pKa: 14.791864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3080893
• LogD (pH = 7.4): 3.3080893
• Log P: 3.3080893
• 摩尔折射率: 112.7073 cm^3
• 极化性: 44.53767 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