{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 621620
• 分子式: C20H26N4O3S2
• 平均质量: 434.57544
• 单一同位素质量: 434.14463271
• SMILES: c1(n(c(cn1)CN(Cc1nc(cs1)C)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H26N4O3S2/c1-16-15-28-19(22-16)14-23(2)13-18-11-21-20(29(25,26)10-9-27-3)24(18)12-17-7-5-4-6-8-17/h4-8,11,15H,9-10,12-14H2,1-3H3
• InChIKey: CVIGFTNGIFSMNE-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)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amine

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): 1.8513176
• LogD (pH = 7.4): 1.8814989
• Log P: 1.8818977
• 摩尔折射率: 114.7056 cm^3
• 极化性: 45.074543 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.48
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9