N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 216773
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)cc1c(c3C)oc(c1C)C)c[nH]2
• InChI: InChI=1S/C29H30N2O5/c1-15-18(4)35-27-17(3)28-23(13-22(15)27)16(2)21(29(33)36-28)7-9-26(32)30-11-10-19-14-31-25-8-6-20(34-5)12-24(19)25/h6,8,12-14,31H,7,9-11H2,1-5H3,(H,30,32)
• InChIKey: VEKZMOBFIIXXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164272683
• PubChem CID: 16406980

理论计算性质

• Acid pKa: 15.290252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8036857
• LogD (pH = 7.4): 4.803686
• Log P: 4.803686
• 摩尔折射率: 138.7645 cm^3
• 极化性: 54.9439 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds