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

• ChemBase编号: 624843
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: c1(nc(c(o1)C)CN(CCO)C)c1c(ccc(c1)OC)F
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cc(OC)ccc1F)C
• InChI: InChI=1S/C15H19FN2O3/c1-10-14(9-18(2)6-7-19)17-15(21-10)12-8-11(20-3)4-5-13(12)16/h4-5,8,19H,6-7,9H2,1-3H3
• InChIKey: AJKLMSSVQSUHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30698076
• LogD (pH = 7.4): 1.2187229
• Log P: 1.4572661
• 摩尔折射率: 88.0111 cm^3
• 极化性: 30.067722 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.22
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6