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

• ChemBase编号: 527489
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: c1(nc(c(o1)C)CN(CCC1(O)CCCC1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C20H27FN2O3/c1-14-18(13-23(2)11-10-20(24)8-4-5-9-20)22-19(26-14)16-7-6-15(25-3)12-17(16)21/h6-7,12,24H,4-5,8-11,13H2,1-3H3
• InChIKey: QCZGFQLANIRSTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6408692
• LogD (pH = 7.4): 2.3381085
• Log P: 2.7956965
• 摩尔折射率: 109.1793 cm^3
• 极化性: 38.52205 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: 3.29
• LOG S: -3.64
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7