ethyl 3-{6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 203754
• 分子式: C28H28ClNO7
• 平均质量: 525.97742
• 单一同位素质量: 525.15542992
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)CCC(=O)OCC)C)cc1Cl
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C)Cl
• InChI: InChI=1S/C28H28ClNO7/c1-6-35-26(32)10-8-18-15(2)19-12-21(29)25(13-24(19)37-28(18)33)36-14-23(31)27-16(3)30(4)22-9-7-17(34-5)11-20(22)27/h7,9,11-13H,6,8,10,14H2,1-5H3
• InChIKey: SEXMVCQABPXUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{6-chloro-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{6-chloro-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164259664
• PubChem CID: 1766944

理论计算性质

• Acid pKa: 16.549229
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5928264
• LogD (pH = 7.4): 4.5928264
• Log P: 4.5928264
• 摩尔折射率: 139.3386 cm^3
• 极化性: 54.670197 Å^3
• 极化表面积: 93.06 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