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

• ChemBase编号: 540721
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(nc(c(o1)C)CN(C(c1ncncc1)C)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C23H24N4O2/c1-15(20-11-12-24-14-25-20)27(3)13-21-16(2)29-23(26-21)19-9-10-22(28-4)18-8-6-5-7-17(18)19/h5-12,14-15H,13H2,1-4H3
• InChIKey: NHQZLOIFERPXRS-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9157095
• LogD (pH = 7.4): 3.4324815
• Log P: 3.4453418
• 摩尔折射率: 123.2012 cm^3
• 极化性: 45.099487 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.2
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5