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

• ChemBase编号: 206084
• 分子式: C26H24ClNO7
• 平均质量: 497.92426
• 单一同位素质量: 497.12412979
• SMILES: c1(c(n(c2c1cc(cc2)OC)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)c1c2cc(OC)ccc2n(c1C)C)Cl
• InChI: InChI=1S/C26H24ClNO7/c1-13-16-9-19(27)23(11-22(16)35-26(31)17(13)10-24(30)33-5)34-12-21(29)25-14(2)28(3)20-7-6-15(32-4)8-18(20)25/h6-9,11H,10,12H2,1-5H3
• InChIKey: FJPHUVCGPOXIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{6-chloro-7-[2-(5-methoxy-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-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164261994
• PubChem CID: 1806728

理论计算性质

• Acid pKa: 16.54913
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7914495
• LogD (pH = 7.4): 3.7914495
• Log P: 3.7914495
• 摩尔折射率: 129.989 cm^3
• 极化性: 50.99734 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