methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 627168
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(noc1CN(Cc1ccc(Oc2ncccn2)cc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H21N5O2/c1-16-5-3-6-18(13-16)21-25-20(29-26-21)15-27(2)14-17-7-9-19(10-8-17)28-22-23-11-4-12-24-22/h3-13H,14-15H2,1-2H3
• InChIKey: BCVDKCZCWBESQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(pyrimidin-2-yloxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2589805
• LogD (pH = 7.4): 4.4838367
• Log P: 4.5819135
• 摩尔折射率: 122.4598 cm^3
• 极化性: 42.664513 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.87
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7