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

• ChemBase编号: 583121
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC(=O)OC)C)CCc1ccccc1
• Canonical SMILES: COC(=O)CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C19H27N3O4S/c1-15(2)27(24,25)19-20-12-17(13-21(3)14-18(23)26-4)22(19)11-10-16-8-6-5-7-9-16/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: ABAUOCKEFQSIOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1741598
• LogD (pH = 7.4): 2.179118
• Log P: 2.1791813
• 摩尔折射率: 105.0293 cm^3
• 极化性: 41.459335 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: 2.57
• LOG S: -1.07
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8