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

• ChemBase编号: 216180
• 分子式: C32H28N2O5
• 平均质量: 520.57512
• 单一同位素质量: 520.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)oc(c1c1ccccc1)C)c[nH]2
• InChI: InChI=1S/C32H28N2O5/c1-18-23-14-26-29(38-19(2)31(26)20-7-5-4-6-8-20)16-28(23)39-32(36)24(18)15-30(35)33-12-11-21-17-34-27-10-9-22(37-3)13-25(21)27/h4-10,13-14,16-17,34H,11-12,15H2,1-3H3,(H,33,35)
• InChIKey: XBCJPRPNYAALJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272090
• PubChem CID: 16406619

理论计算性质

• Acid pKa: 14.736723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9795003
• LogD (pH = 7.4): 4.9795003
• Log P: 4.9795003
• 摩尔折射率: 149.2173 cm^3
• 极化性: 60.576332 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