7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-hexyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 196626
• 分子式: C29H33NO4
• 平均质量: 459.57662
• 单一同位素质量: 459.24095854
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CCCCCC)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C29H33NO4/c1-6-7-8-9-12-22-18(2)21-15-16-26(19(3)28(21)34-29(22)32)33-17-25(31)27-20(4)30(5)24-14-11-10-13-23(24)27/h10-11,13-16H,6-9,12,17H2,1-5H3
• InChIKey: GVXSCEAJKNCTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-hexyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164252536
• PubChem CID: 1749280

理论计算性质

• Acid pKa: 16.441555
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.81112
• LogD (pH = 7.4): 6.81112
• Log P: 6.81112
• 摩尔折射率: 135.7317 cm^3
• 极化性: 53.114807 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 9
• 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