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

• ChemBase编号: 326953
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CC(=O)OC)C)Cc1ccccc1
• Canonical SMILES: COC(=O)CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)C
• InChI: InChI=1S/C19H27N3O4S/c1-15(2)14-27(24,25)19-20-10-17(12-21(3)13-18(23)26-4)22(19)11-16-8-6-5-7-9-16/h5-10,15H,11-14H2,1-4H3
• InChIKey: BXLAHEUZSMCRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.86
• LOG S: -1.44
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 104.9341 cm^3
• 极化性: 41.534428 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2042954
• LogD (pH = 7.4): 2.2091885
• Log P: 2.2092512