8-hexyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 202922
• 分子式: C31H35NO5
• 平均质量: 501.6133
• 单一同位素质量: 501.25152323
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c3c(c(=O)o2)CCC3)cc1CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCC(=O)c1c(C)n(c3c1cc(OC)cc3)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H35NO5/c1-5-6-7-8-10-20-15-24-22-11-9-12-23(22)31(34)37-29(24)17-28(20)36-18-27(33)30-19(2)32(3)26-14-13-21(35-4)16-25(26)30/h13-17H,5-12,18H2,1-4H3
• InChIKey: HKJLGDHVARKLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hexyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 8-hexyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164258832
• PubChem CID: 1764995

理论计算性质

• Acid pKa: 16.598875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.634291
• LogD (pH = 7.4): 6.634291
• Log P: 6.634291
• 摩尔折射率: 144.9937 cm^3
• 极化性: 56.725185 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 10
• 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