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

• ChemBase编号: 195755
• 分子式: C29H25NO5
• 平均质量: 467.5125
• 单一同位素质量: 467.17327291
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)cc3c1ccccc1)c(n2C)C
• InChI: InChI=1S/C29H25NO5/c1-17-26(13-11-21-22(15-27(32)35-29(17)21)19-8-6-5-7-9-19)34-16-25(31)28-18(2)30(3)24-12-10-20(33-4)14-23(24)28/h5-15H,16H2,1-4H3
• InChIKey: VAOCBXPGFQROSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251665
• PubChem CID: 1799300

理论计算性质

• Acid pKa: 16.601164
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.168859
• LogD (pH = 7.4): 5.168859
• Log P: 5.168859
• 摩尔折射率: 144.1035 cm^3
• 极化性: 52.311714 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 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