{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase编号: 700196
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(nc(c(o1)C)CN(CC(C)C)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(CC(C)C)C
• InChI: InChI=1S/C21H26N2O2/c1-14(2)12-23(4)13-19-15(3)25-21(22-19)18-10-11-20(24-5)17-9-7-6-8-16(17)18/h6-11,14H,12-13H2,1-5H3
• InChIKey: WPHKBFUYNLBDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4872205
• LogD (pH = 7.4): 3.2564955
• Log P: 4.238446
• 摩尔折射率: 111.6968 cm^3
• 极化性: 41.017296 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.62
• LOG S: -3.79
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4