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

• ChemBase编号: 197505
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)c1c3ccccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C25H25NO4/c1-5-8-17-13-23(28)30-22-12-15(2)11-21(25(17)22)29-14-20(27)24-16(3)26(4)19-10-7-6-9-18(19)24/h6-7,9-13H,5,8,14H2,1-4H3
• InChIKey: HHQMUFRJKUVVPF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253415
• PubChem CID: 1751223

理论计算性质

• Acid pKa: 16.420027
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0818634
• LogD (pH = 7.4): 5.0818634
• Log P: 5.0818634
• 摩尔折射率: 117.5716 cm^3
• 极化性: 45.736084 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 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