methyl 2-({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate

• ChemBase编号: 593414
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: c1(n(c(cn1)CN(CC(=O)OC)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COC(=O)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC)C
• InChI: InChI=1S/C18H25N3O4S/c1-4-26(23,24)18-19-12-16(13-20(2)14-17(22)25-3)21(18)11-10-15-8-6-5-7-9-15/h5-9,12H,4,10-11,13-14H2,1-3H3
• InChIKey: VXFZSOVNOIRSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)acetate
• IUPAC传统名: methyl 2-({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)amino)acetate
• 别名: methyl N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.60538
• LogD (pH = 7.4): 1.6103534
• Log P: 1.6104171
• 摩尔折射率: 100.6935 cm^3
• 极化性: 39.623245 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -0.97
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8