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

• ChemBase编号: 211854
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O4/c1-15-12-22(24-19-7-5-8-20(19)26(30)32-23(24)13-15)31-16(2)25(29)27-11-10-17-14-28-21-9-4-3-6-18(17)21/h3-4,6,9,12-14,16,28H,5,7-8,10-11H2,1-2H3,(H,27,29)
• InChIKey: IFECJADUDYKJCP-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164267764
• PubChem CID: 4839263

理论计算性质

• Acid pKa: 14.998156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.390275
• LogD (pH = 7.4): 4.390275
• Log P: 4.390275
• 摩尔折射率: 122.2424 cm^3
• 极化性: 48.148453 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