methyl[(4-methyl-1H-imidazol-5-yl)methyl]{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 824824
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(noc1CN(Cc1c(nc[nH]1)C)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C16H19N5O/c1-11-5-4-6-13(7-11)16-19-15(22-20-16)9-21(3)8-14-12(2)17-10-18-14/h4-7,10H,8-9H2,1-3H3,(H,17,18)
• InChIKey: NYBNZARBDQLYOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1077336
• LogD (pH = 7.4): 2.2976239
• Log P: 2.3635566
• 摩尔折射率: 97.0325 cm^3
• 极化性: 32.69813 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.74
• LOG S: -1.85
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5