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

• ChemBase编号: 848370
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)20(7-8-21)10-15-12(3)23-17(19-15)13-5-6-14(18)16(9-13)22-4/h5-6,9,11,21H,7-8,10H2,1-4H3
• InChIKey: FZDNGFIOSKZELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)ethanol
• 别名: 2-[{[2-(4-fluoro-3-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): -0.08179772
• LogD (pH = 7.4): 1.656955
• Log P: 2.230649
• 摩尔折射率: 97.1785 cm^3
• 极化性: 33.72923 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: 2.33
• LOG S: -1.97
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5