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

• ChemBase编号: 784990
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1nocc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(Cc1nocc1)C)C
• InChI: InChI=1S/C20H26N4O3S/c1-16(2)12-24-19(14-23(3)13-18-9-10-27-22-18)11-21-20(24)28(25,26)15-17-7-5-4-6-8-17/h4-11,16H,12-15H2,1-3H3
• InChIKey: REUMIMIQCTZGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7395291
• LogD (pH = 7.4): 2.7556548
• Log P: 2.7558641
• 摩尔折射率: 109.6128 cm^3
• 极化性: 42.651237 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: 2.35
• LOG S: -1.35
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8