4-ethyl-5-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one

• ChemBase编号: 197220
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)c1c(C)n(c3c1cc(OC)cc3)C)cc(c2)C
• InChI: InChI=1S/C25H25NO5/c1-6-16-11-23(28)31-22-10-14(2)9-21(25(16)22)30-13-20(27)24-15(3)26(4)19-8-7-17(29-5)12-18(19)24/h7-12H,6,13H2,1-5H3
• InChIKey: XTVXBHJCYKGHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-ethyl-5-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-7-methylchromen-2-one

登记号

• PubChem SID: 164253130
• PubChem CID: 1750657

理论计算性质

• Acid pKa: 16.58144
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4796233
• LogD (pH = 7.4): 4.4796233
• Log P: 4.4796233
• 摩尔折射率: 119.4338 cm^3
• 极化性: 46.400124 Å^3
• 极化表面积: 66.76 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