{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 635675
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(n(c(cn1)CN(Cc1nonc1C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C19H25N5O3S/c1-4-28(25,26)19-20-12-17(13-23(3)14-18-15(2)21-27-22-18)24(19)11-10-16-8-6-5-7-9-16/h5-9,12H,4,10-11,13-14H2,1-3H3
• InChIKey: WRZJHQNYTHIBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5008379
• LogD (pH = 7.4): 1.5125489
• Log P: 1.5127002
• 摩尔折射率: 108.8923 cm^3
• 极化性: 41.653416 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 2.21
• LOG S: -0.89
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8