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

• ChemBase编号: 506215
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(nc(c(o1)C)CN(CCCO)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCCCN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C20H24N2O3/c1-14-18(13-22(2)11-6-12-23)21-20(25-14)17-9-10-19(24-3)16-8-5-4-7-15(16)17/h4-5,7-10,23H,6,11-13H2,1-3H3
• InChIKey: PBTLZZCOGCWBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32561854
• LogD (pH = 7.4): 1.9819502
• Log P: 2.3640006
• 摩尔折射率: 109.1103 cm^3
• 极化性: 39.751144 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: 3.43
• LOG S: -3.6
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7