{2,4,6-trimethyl-3-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)methyl]phenyl}methyl acetate

• ChemBase编号: 348360
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1(c(cnc1)CNCc1c(c(c(cc1C)C)COC(=O)C)C)CC(C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1cncn1CC(C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)11-24-13-23-9-19(24)8-22-10-20-15(3)7-16(4)21(17(20)5)12-26-18(6)25/h7,9,13-14,22H,8,10-12H2,1-6H3
• InChIKey: AEQMOSQGHBWCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,4,6-trimethyl-3-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)methyl]phenyl}methyl acetate
• IUPAC传统名: {2,4,6-trimethyl-3-[({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)methyl]phenyl}methyl acetate
• 别名: 3-({[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0803871
• LogD (pH = 7.4): 2.7829895
• Log P: 3.7396178
• 摩尔折射率: 106.4828 cm^3
• 极化性: 40.804844 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.48
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9