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

• ChemBase编号: 365242
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)CCn1cncc1
• InChI: InChI=1S/C21H22N4O/c1-16-20(14-24(2)11-12-25-10-9-22-15-25)23-21(26-16)19-8-7-17-5-3-4-6-18(17)13-19/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: PGHTWOSVSZCABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[5-methyl-2-(2-naphthyl)-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): 1.0270293
• LogD (pH = 7.4): 2.7335455
• Log P: 3.058741
• 摩尔折射率: 113.4299 cm^3
• 极化性: 41.127544 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: 3.15
• LOG S: -3.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6