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

• ChemBase编号: 382580
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(n(c(cn1)CN(C(c1nocc1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-4-29(26,27)21-22-15-19(16-24(3)17(2)20-12-14-28-23-20)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,12,14-15,17H,4,8,11,13,16H2,1-3H3
• InChIKey: HPXMPXCIJBNHSD-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 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
• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1408503
• LogD (pH = 7.4): 3.1699789
• Log P: 3.1703632
• 摩尔折射率: 114.4671 cm^3
• 极化性: 44.417202 Å^3

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.01