methyl 3-(1H-indol-3-yl)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate

• ChemBase编号: 189676
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27)
• InChIKey: NLPNTCULNCBQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-yl)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate
• IUPAC传统名: methyl 3-(1H-indol-3-yl)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoate

登记号

• PubChem SID: 164245586
• PubChem CID: 2787175

理论计算性质

• Acid pKa: 11.818426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7675295
• LogD (pH = 7.4): 2.767515
• Log P: 2.7675297
• 摩尔折射率: 116.1504 cm^3
• 极化性: 46.03539 Å^3
• 极化表面积: 106.72 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: Rare Derivatives of Natural Compounds