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

• ChemBase编号: 216422
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)occ1C)c[nH]2
• InChI: InChI=1S/C26H24N2O5/c1-14-13-32-23-11-24-19(9-18(14)23)15(2)20(26(30)33-24)10-25(29)27-7-6-16-12-28-22-5-4-17(31-3)8-21(16)22/h4-5,8-9,11-13,28H,6-7,10H2,1-3H3,(H,27,29)
• InChIKey: OQEBFBADURVMNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272332
• PubChem CID: 16406764

理论计算性质

• Acid pKa: 14.739564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6461349
• LogD (pH = 7.4): 3.6461349
• Log P: 3.6461349
• 摩尔折射率: 123.9726 cm^3
• 极化性: 49.56829 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