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

• ChemBase编号: 773886
• 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(CCC(O)(C)C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(CCC(O)(C)C)C
• InChI: InChI=1S/C18H25FN2O3/c1-12-16(11-21(4)9-8-18(2,3)22)20-17(24-12)14-7-6-13(23-5)10-15(14)19/h6-7,10,22H,8-9,11H2,1-5H3
• InChIKey: AXJKAEHAAULSKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058722142
• LogD (pH = 7.4): 1.7562212
• Log P: 2.2143774
• 摩尔折射率: 101.9335 cm^3
• 极化性: 35.569885 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: 2.57
• LOG S: -2.84
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7