(1-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}cyclobutyl)methanol

• ChemBase编号: 397479
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(nc(c(o1)C)CN(CC1(CO)CCC1)C)c1c(C)cccc1
• Canonical SMILES: OCC1(CCC1)CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C19H26N2O2/c1-14-7-4-5-8-16(14)18-20-17(15(2)23-18)11-21(3)12-19(13-22)9-6-10-19/h4-5,7-8,22H,6,9-13H2,1-3H3
• InChIKey: XXJGXXCARXFJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]methyl}cyclobutyl)methanol
• 别名: {1-[(methyl{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amino)methyl]cyclobutyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80782264
• LogD (pH = 7.4): 2.515792
• Log P: 2.9981344
• 摩尔折射率: 102.7962 cm^3
• 极化性: 36.265892 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.34
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6