(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

• ChemBase编号: 181292
• 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)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-10-20(24)29-19-12-16(8-9-17(13)19)28-14(2)21(25)23-18(22(26)27)11-15-6-4-3-5-7-15/h3-10,12,14,18H,11H2,1-2H3,(H,23,25)(H,26,27)/t14?,18-/m0/s1
• InChIKey: AQQSKAPNJWFLNT-IBYPIGCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

登记号

• PubChem SID: 164237202
• PubChem CID: 16395171

理论计算性质

• Acid pKa: 3.47641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0772957
• LogD (pH = 7.4): -0.29066062
• Log P: 3.0916378
• 摩尔折射率: 104.7887 cm^3
• 极化性: 40.608734 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds