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

• ChemBase编号: 494861
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(c(o1)C)CN(Cc1n[nH]c(c1)COC)C)c1c(C)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-5-6-8-17(13)19-20-18(14(2)25-19)11-23(3)10-15-9-16(12-24-4)22-21-15/h5-9H,10-12H2,1-4H3,(H,21,22)
• InChIKey: LLYOLBKZHCDKEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.93009 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.781476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1324651
• LogD (pH = 7.4): 2.5718405
• Log P: 2.5816658
• 摩尔折射率: 109.3028 cm^3

Provided by Chembridge

• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.02