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

• ChemBase编号: 459134
• 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(Cc1noc(c1)c1ccccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O4S/c1-4-29(25,26)20-21-13-18(24(20)10-11-27-3)15-23(2)14-17-12-19(28-22-17)16-8-6-5-7-9-16/h5-9,12-13H,4,10-11,14-15H2,1-3H3
• InChIKey: NHXKQNIFBBZCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6227149
• LogD (pH = 7.4): 1.6635998
• Log P: 1.6641469
• 摩尔折射率: 112.0618 cm^3
• 极化性: 44.699932 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: 1.74
• LOG S: -1.38
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8