methyl 2-{6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 203789
• 分子式: C25H22ClNO6
• 平均质量: 467.89828
• 单一同位素质量: 467.11356511
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)CC(=O)OC)C)cc1Cl
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)c1c(C)n(c2c1cccc2)C)Cl
• InChI: InChI=1S/C25H22ClNO6/c1-13-16-9-18(26)22(11-21(16)33-25(30)17(13)10-23(29)31-4)32-12-20(28)24-14(2)27(3)19-8-6-5-7-15(19)24/h5-9,11H,10,12H2,1-4H3
• InChIKey: TVJXOPLWJGSHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{6-chloro-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164259699
• PubChem CID: 1767006

理论计算性质

• Acid pKa: 16.387737
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9491208
• LogD (pH = 7.4): 3.9491208
• Log P: 3.9491208
• 摩尔折射率: 123.5258 cm^3
• 极化性: 48.46417 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 7
• 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