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

• ChemBase编号: 839268
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(occ1CN(Cc1n(ccn1)CC)C)C(C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1coc(n1)C(C)C)C
• InChI: InChI=1S/C14H22N4O/c1-5-18-7-6-15-13(18)9-17(4)8-12-10-19-14(16-12)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: OQZJSCNZYSNGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9860682
• LogD (pH = 7.4): 1.5455594
• Log P: 1.5642463
• 摩尔折射率: 74.9697 cm^3
• 极化性: 28.810894 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.22
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6