methyl (2R)-4-methyl-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}pentanoate

• ChemBase编号: 181662
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)OC)CC(C)C)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)CC(C)C
• InChI: InChI=1S/C25H27NO7/c1-15(2)12-20(25(29)30-4)26-22(27)14-31-18-10-11-19-21(13-18)32-16(3)24(23(19)28)33-17-8-6-5-7-9-17/h5-11,13,15,20H,12,14H2,1-4H3,(H,26,27)/t20-/m1/s1
• InChIKey: JOARZBPJWBUZKP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-4-methyl-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}pentanoate
• IUPAC传统名: methyl (2R)-4-methyl-2-{2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}pentanoate

登记号

• PubChem SID: 164237572
• PubChem CID: 16395256

理论计算性质

• Acid pKa: 11.576208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6123784
• LogD (pH = 7.4): 3.612353
• Log P: 3.6123786
• 摩尔折射率: 121.6224 cm^3
• 极化性: 46.973503 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 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