N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 216748
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)c(co3)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)c1occ(c1c(c3)C)C)c[nH]2
• InChI: InChI=1S/C27H26N2O5/c1-14-9-22-25(26-24(14)15(2)13-33-26)16(3)19(27(31)34-22)11-23(30)28-8-7-17-12-29-21-6-5-18(32-4)10-20(17)21/h5-6,9-10,12-13,29H,7-8,11H2,1-4H3,(H,28,30)
• InChIKey: RJHHVPJMPVGXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164272658
• PubChem CID: 16406964

理论计算性质

• Acid pKa: 14.684733
• 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: 51.33598 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