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

• ChemBase编号: 195403
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)c1c3cc(OC)ccc3n(c1C)C)cc(c2)C
• InChI: InChI=1S/C27H29NO5/c1-6-7-8-18-13-25(30)33-24-12-16(2)11-23(27(18)24)32-15-22(29)26-17(3)28(4)21-10-9-19(31-5)14-20(21)26/h9-14H,6-8,15H2,1-5H3
• InChIKey: IHXZIZYQNSLXMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251313
• PubChem CID: 1748888

理论计算性质

• Acid pKa: 16.581417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3687606
• LogD (pH = 7.4): 5.3687606
• Log P: 5.3687606
• 摩尔折射率: 128.6358 cm^3
• 极化性: 50.086075 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 8
• 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