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

• ChemBase编号: 196746
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCCC3
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1)oc(=O)c1c3CCCC1)c(n2C)C
• InChI: InChI=1S/C26H25NO5/c1-15-25(21-12-16(30-3)9-11-22(21)27(15)2)23(28)14-31-17-8-10-19-18-6-4-5-7-20(18)26(29)32-24(19)13-17/h8-13H,4-7,14H2,1-3H3
• InChIKey: LONAUZGKLUATNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252656
• PubChem CID: 1749507

理论计算性质

• Acid pKa: 16.598917
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3425956
• LogD (pH = 7.4): 4.3425956
• Log P: 4.3425956
• 摩尔折射率: 121.5485 cm^3
• 极化性: 47.58754 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