{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 698157
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(n(c(cn1)CN(Cc1nocc1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1nocc1)C
• InChI: InChI=1S/C20H26N4O3S/c1-3-28(25,26)20-21-14-19(16-23(2)15-18-11-13-27-22-18)24(20)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,11,13-14H,3,7,10,12,15-16H2,1-2H3
• InChIKey: ZNVJTAMSSRFMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5851777
• LogD (pH = 7.4): 2.6013882
• Log P: 2.601599
• 摩尔折射率: 109.9732 cm^3
• 极化性: 42.579605 Å^3
• 极化表面积: 81.23 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: 2.33
• LOG S: -1.73
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 9