methyl[1-(1,2-oxazol-3-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 406971
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1nocc1)C)C)CCc1ccccc1
• Canonical SMILES: CC(N(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C)c1ccon1
• InChI: InChI=1S/C21H28N4O3S/c1-16(2)29(26,27)21-22-14-19(15-24(4)17(3)20-11-13-28-23-20)25(21)12-10-18-8-6-5-7-9-18/h5-9,11,13-14,16-17H,10,12,15H2,1-4H3
• InChIKey: MFGVVRDZXKMZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2651563
• LogD (pH = 7.4): 3.2941759
• Log P: 3.2945588
• 摩尔折射率: 114.2019 cm^3
• 极化性: 44.416054 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.84
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8