3-[methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol

• ChemBase编号: 594305
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CCCO)C
• Canonical SMILES: OCCCN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H22N2O2/c1-14-18(13-21(2)10-5-11-22)20-19(23-14)17-9-8-15-6-3-4-7-16(15)12-17/h3-4,6-9,12,22H,5,10-11,13H2,1-2H3
• InChIKey: LNZFOMZZFBDDMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48213565
• LogD (pH = 7.4): 2.1389158
• Log P: 2.521672
• 摩尔折射率: 102.6471 cm^3
• 极化性: 37.26005 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: 3.26
• LOG S: -3.24
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6