1-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 198079
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCCC3
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3c1c1CCCCc1c(=O)o3)c(n2C)C
• InChI: InChI=1S/C27H27NO5/c1-15-11-23(26-18-7-5-6-8-19(18)27(30)33-24(26)12-15)32-14-22(29)25-16(2)28(3)21-10-9-17(31-4)13-20(21)25/h9-13H,5-8,14H2,1-4H3
• InChIKey: GMDVINBCXUWQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164253989
• PubChem CID: 1752388

理论计算性质

• Acid pKa: 16.581018
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8560166
• LogD (pH = 7.4): 4.8560166
• Log P: 4.8560166
• 摩尔折射率: 126.5897 cm^3
• 极化性: 49.35478 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 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