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

• ChemBase编号: 183795
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H21NO6/c1-14-10-21(25)29-19-12-16(8-9-17(14)19)28-13-20(24)23-18(22(26)27-2)11-15-6-4-3-5-7-15/h3-10,12,18H,11,13H2,1-2H3,(H,23,24)/t18-/m1/s1
• InChIKey: KFBMNZNPGLWDIA-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239705
• PubChem CID: 1771096

理论计算性质

• Acid pKa: 11.721778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6687675
• LogD (pH = 7.4): 2.6687493
• Log P: 2.6687677
• 摩尔折射率: 105.0639 cm^3
• 极化性: 40.856705 Å^3
• 极化表面积: 90.93 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