{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 533242
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: c1(n(c(cn1)CN(Cc1oncc1)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1ccno1)C
• InChI: InChI=1S/C19H24N4O4S/c1-22(15-18-8-9-21-27-18)14-17-12-20-19(28(24,25)11-10-26-2)23(17)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: FKGQBEHTHAJGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)(5-isoxazolylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2219558
• LogD (pH = 7.4): 1.3019927
• Log P: 1.3031148
• 摩尔折射率: 106.8982 cm^3
• 极化性: 41.532627 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: -0.22
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9