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

• ChemBase编号: 216217
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)oc(c1C)C)c[nH]2
• InChI: InChI=1S/C27H26N2O5/c1-14-16(3)33-24-12-25-20(10-19(14)24)15(2)21(27(31)34-25)11-26(30)28-8-7-17-13-29-23-6-5-18(32-4)9-22(17)23/h5-6,9-10,12-13,29H,7-8,11H2,1-4H3,(H,28,30)
• InChIKey: SBQIEQYFLVEOEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272127
• PubChem CID: 16406642

理论计算性质

• Acid pKa: 14.724521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8456962
• LogD (pH = 7.4): 3.8456962
• Log P: 3.8456962
• 摩尔折射率: 129.1223 cm^3
• 极化性: 51.3327 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