N-(1H-indol-5-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 219749
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc3c([nH]cc3)cc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)Nc1ccc3c(c1)cc[nH]3)c(=O)o2
• InChI: InChI=1S/C27H28N2O5/c1-15-18(6-8-23(30)29-17-5-7-20-16(13-17)10-12-28-20)26(31)33-25-19-9-11-27(2,3)34-21(19)14-22(32-4)24(15)25/h5,7,10,12-14,28H,6,8-9,11H2,1-4H3,(H,29,30)
• InChIKey: ZOTBQSCOIQRCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-(1H-indol-5-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164275659
• PubChem CID: 16409641

理论计算性质

• Acid pKa: 13.939709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4465303
• LogD (pH = 7.4): 4.4465303
• Log P: 4.4465303
• 摩尔折射率: 130.3129 cm^3
• 极化性: 50.65093 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 5
• 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