methyl 2-hydroxy-3-(2H3)methoxy-3,3-diphenylpropanoate

• ChemBase编号: 170746
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: C(C(C(=O)OC)O)(c1ccccc1)(c1ccccc1)OC
• Canonical SMILES: COC(C(C(=O)OC)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H18O4/c1-20-16(19)15(18)17(21-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,18H,1-2H3
• InChIKey: BEPLSLADXOJCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-3-(^2H₃)methoxy-3,3-diphenylpropanoate
• IUPAC传统名: methyl 2-hydroxy-3-(^2H₃)methoxy-3,3-diphenylpropanoate
• 别名: α-Hydroxy-β-methoxy-β-phenyl-benzenepropanoic Acid-d3 Methyl Ester; 2-Hydroxy-3-methoxy-3,3-diphenylpropanoic Acid-d3 Methyl Ester

登记号

• PubChem SID: 164226656
• PubChem CID: 59826759

理论计算性质

• Acid pKa: 11.372628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5640428
• LogD (pH = 7.4): 2.5639973
• Log P: 2.5640435
• 摩尔折射率: 78.8898 cm^3
• 极化性: 31.192442 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - H946292

Labelled Ambrisentan intermediate.