N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218867
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c3c([nH]c1)cc(cc3)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C27H26N2O5/c1-14-13-33-25-16(3)26-21(10-20(14)25)15(2)22(27(31)34-26)11-24(30)28-8-7-17-12-29-23-9-18(32-4)5-6-19(17)23/h5-6,9-10,12-13,29H,7-8,11H2,1-4H3,(H,28,30)
• InChIKey: HIQRKOQGYLCPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274777
• PubChem CID: 16408811

理论计算性质

• Acid pKa: 14.74434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1595564
• LogD (pH = 7.4): 4.1595564
• Log P: 4.1595564
• 摩尔折射率: 129.0138 cm^3
• 极化性: 51.335033 Å^3
• 极化表面积: 93.56 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