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

• ChemBase编号: 856047
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C)CCn1cncc1
• InChI: InChI=1S/C18H22N4O/c1-14-5-4-6-16(11-14)18-20-17(15(2)23-18)12-21(3)9-10-22-8-7-19-13-22/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: VODLOJRNHCELDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5501186
• LogD (pH = 7.4): 2.2570798
• Log P: 2.5826857
• 摩尔折射率: 102.0209 cm^3
• 极化性: 35.335716 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.15
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6