N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

• ChemBase编号: 216590
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc(C)cc3c1c1CCCCc1c(=O)o3)c[nH]2
• InChI: InChI=1S/C27H28N2O5/c1-16-11-23(26-19-5-3-4-6-20(19)27(31)34-24(26)12-16)33-15-25(30)28-10-9-17-14-29-22-8-7-18(32-2)13-21(17)22/h7-8,11-14,29H,3-6,9-10,15H2,1-2H3,(H,28,30)
• InChIKey: BNGPPNUJFXPFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

登记号

• PubChem SID: 164272500
• PubChem CID: 16406870

理论计算性质

• Acid pKa: 14.941047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.108408
• LogD (pH = 7.4): 4.108408
• Log P: 4.108408
• 摩尔折射率: 128.8127 cm^3
• 极化性: 50.66036 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