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

• ChemBase编号: 216710
• 分子式: C31H26N2O5
• 平均质量: 506.54854
• 单一同位素质量: 506.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)occ1c1ccccc1)c[nH]2
• InChI: InChI=1S/C31H26N2O5/c1-18-22-13-25-26(19-6-4-3-5-7-19)17-37-28(25)15-29(22)38-31(35)23(18)14-30(34)32-11-10-20-16-33-27-9-8-21(36-2)12-24(20)27/h3-9,12-13,15-17,33H,10-11,14H2,1-2H3,(H,32,34)
• InChIKey: VAZYGBHRBXYWJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272620
• PubChem CID: 16406943

理论计算性质

• Acid pKa: 14.752013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7799387
• LogD (pH = 7.4): 4.7799387
• Log P: 4.7799387
• 摩尔折射率: 144.0676 cm^3
• 极化性: 58.812252 Å^3
• 极化表面积: 93.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds