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

• ChemBase编号: 198210
• 分子式: C29H31NO7
• 平均质量: 505.55894
• 单一同位素质量: 505.21005234
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C29H31NO7/c1-7-35-26(32)13-10-21-16(2)20-9-12-25(17(3)28(20)37-29(21)33)36-15-24(31)27-18(4)30(5)23-11-8-19(34-6)14-22(23)27/h8-9,11-12,14H,7,10,13,15H2,1-6H3
• InChIKey: GYMRLPZBPGQYOA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254120
• PubChem CID: 1752708

理论计算性质

• Acid pKa: 16.602942
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.502203
• LogD (pH = 7.4): 4.502203
• Log P: 4.502203
• 摩尔折射率: 139.575 cm^3
• 极化性: 54.53378 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