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

• ChemBase编号: 211195
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCCc1c[nH]c4c1cccc4)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O4/c1-15(24(28)26-12-11-16-14-27-22-8-3-2-5-18(16)22)30-17-9-10-20-19-6-4-7-21(19)25(29)31-23(20)13-17/h2-3,5,8-10,13-15,27H,4,6-7,11-12H2,1H3,(H,26,28)
• InChIKey: QZRVQEPEPZGKCK-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)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamide

登记号

• PubChem SID: 164267105
• PubChem CID: 4837777

理论计算性质

• Acid pKa: 14.792579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8768535
• LogD (pH = 7.4): 3.8768535
• Log P: 3.8768535
• 摩尔折射率: 117.2012 cm^3
• 极化性: 46.38077 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