{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 369619
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(nc(c(o1)C)CN(Cc1n[nH]c(c1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C17H19ClN4O/c1-11-8-13(21-20-11)9-22(3)10-16-12(2)23-17(19-16)14-6-4-5-7-15(14)18/h4-8H,9-10H2,1-3H3,(H,20,21)
• InChIKey: KAJBILUCKFUSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.48528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5670533
• LogD (pH = 7.4): 3.064047
• Log P: 3.0760725
• 摩尔折射率: 102.7715 cm^3
• 极化性: 35.44129 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.31
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5