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

• ChemBase编号: 340205
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: c1(n(c(cn1)CN(C(c1nocc1)C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C20H26N4O4S/c1-16(19-9-10-28-22-19)23(2)15-18-13-21-20(29(25,26)12-11-27-3)24(18)14-17-7-5-4-6-8-17/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: XJDYQNFVQZSARA-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[1-(3-isoxazolyl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 18.095692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.004357
• LogD (pH = 7.4): 2.0329726
• Log P: 2.0333498
• 摩尔折射率: 110.9924 cm^3
• 极化性: 43.367077 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: 1.56
• LOG S: -0.71
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9