{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 535804
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(n(c(cn1)CN(CC1OCCCC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C21H31N3O3S/c1-3-28(25,26)21-22-15-19(16-23(2)17-20-11-7-8-14-27-20)24(21)13-12-18-9-5-4-6-10-18/h4-6,9-10,15,20H,3,7-8,11-14,16-17H2,1-2H3
• InChIKey: HJIYMNPMADKTHJ-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)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3667364
• LogD (pH = 7.4): 2.8386745
• Log P: 2.8496976
• 摩尔折射率: 112.6955 cm^3
• 极化性: 44.32202 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.6
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8