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

• ChemBase编号: 565929
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(nc(c(o1)C)CN(CC(CO)(C)C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C)(C)C
• InChI: InChI=1S/C18H25FN2O3/c1-12-16(9-21(4)10-18(2,3)11-22)20-17(24-12)14-8-13(23-5)6-7-15(14)19/h6-8,22H,9-11H2,1-5H3
• InChIKey: MTJJJPZKQXVIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31613234
• LogD (pH = 7.4): 2.0188978
• Log P: 2.488901
• 摩尔折射率: 101.6358 cm^3
• 极化性: 35.573067 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: 2.6
• LOG S: -2.87
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7