4-({[2-(1H-imidazol-1-yl)-1-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 467526
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(cc(cc1C)CNC(Cn1cncc1)c1ccccc1)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H25N3O2/c1-16-11-19(12-17(2)22(16)27-18(3)26)13-24-21(14-25-10-9-23-15-25)20-7-5-4-6-8-20/h4-12,15,21,24H,13-14H2,1-3H3
• InChIKey: RMCKAMMVUHNGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(1H-imidazol-1-yl)-1-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[2-(imidazol-1-yl)-1-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[2-(1H-imidazol-1-yl)-1-phenylethyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64214355
• LogD (pH = 7.4): 2.6078217
• Log P: 3.8568654
• 摩尔折射率: 106.7441 cm^3
• 极化性: 41.25925 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.25
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8