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

• ChemBase编号: 392480
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N4O/c1-15(20-10-11-23-14-24-20)26(3)13-21-16(2)27-22(25-21)19-9-8-17-6-4-5-7-18(17)12-19/h4-12,14-15H,13H2,1-3H3
• InChIKey: ANKNNVSMQYNMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0725746
• LogD (pH = 7.4): 3.5901194
• Log P: 3.603013
• 摩尔折射率: 116.738 cm^3
• 极化性: 42.608814 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.7
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5