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

• ChemBase编号: 184257
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C)C
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C23H23NO6/c1-14-11-21(25)30-20-13-17(9-10-18(14)20)29-15(2)22(26)24-19(23(27)28-3)12-16-7-5-4-6-8-16/h4-11,13,15,19H,12H2,1-3H3,(H,24,26)/t15?,19-/m1/s1
• InChIKey: NOEUTJPGRFROPL-XCWJXAQQSA-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]propanamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-phenylpropanoate

登记号

• PubChem SID: 164240167
• PubChem CID: 16395929

理论计算性质

• Acid pKa: 11.749739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2375317
• LogD (pH = 7.4): 3.2375147
• Log P: 3.237532
• 摩尔折射率: 109.5578 cm^3
• 极化性: 42.692875 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: Derivatives & analogs of Natural Compounds