2-({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol

• ChemBase编号: 542359
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCO)c1c(cc(cc1)OC)F
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)20(7-8-21)10-16-12(3)23-17(19-16)14-6-5-13(22-4)9-15(14)18/h5-6,9,11,21H,7-8,10H2,1-4H3
• InChIKey: FWFNMYVKKHBPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)ethanol
• 别名: 2-[{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06443087
• LogD (pH = 7.4): 1.670523
• Log P: 2.230649
• 摩尔折射率: 97.1785 cm^3
• 极化性: 33.733673 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.81
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5