methyl 2-{7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 195608
• 分子式: C27H27NO7
• 平均质量: 477.50578
• 单一同位素质量: 477.17875221
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c2cc(OC)ccc2n(c1C)C
• InChI: InChI=1S/C27H27NO7/c1-14-18-8-10-23(15(2)26(18)35-27(31)19(14)12-24(30)33-6)34-13-22(29)25-16(3)28(4)21-9-7-17(32-5)11-20(21)25/h7-11H,12-13H2,1-6H3
• InChIKey: KSVMNVIUUPEDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164251518
• PubChem CID: 1799002

理论计算性质

• Acid pKa: 16.602846
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7008262
• LogD (pH = 7.4): 3.7008262
• Log P: 3.7008262
• 摩尔折射率: 130.2254 cm^3
• 极化性: 50.854305 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 8
• 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