methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoate

• ChemBase编号: 291195
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: O=C(OC)[C@@H](Oc1nc(C)cc(C)n1)C(c1ccccc1)(OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](C(c1ccccc1)(c1ccccc1)OC)Oc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H24N2O4/c1-16-15-17(2)25-22(24-16)29-20(21(26)27-3)23(28-4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,20H,1-4H3/t20-/m1/s1
• InChIKey: RCOLWOXJIUGEGI-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoate
• 别名: (S)-Methyl 2-((4,6-dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoate

登记号

• CAS号: 1106685-61-3
• MDL号: MFCD16620532
• PubChem SID: 180676726
• PubChem CID: 46244104

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.915719
• LogD (pH = 7.4): 3.916205
• Log P: 3.9162111
• 摩尔折射率: 108.943 cm^3
• 极化性: 42.591854 Å^3
• 极化表面积: 70.54 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

• 纯度: 95+%