{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine

• ChemBase编号: 437002
• 分子式: C21H34N4O3S
• 平均质量: 422.58466
• 单一同位素质量: 422.23516197
• SMILES: c1(n(c(cn1)CN(CCN(CC)CC)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCN(CC)CC)C
• InChI: InChI=1S/C21H34N4O3S/c1-5-24(6-2)13-12-23(3)18-20-16-22-21(29(26,27)15-14-28-4)25(20)17-19-10-8-7-9-11-19/h7-11,16H,5-6,12-15,17-18H2,1-4H3
• InChIKey: BLEJFIINNAYPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(diethylamino)ethyl]methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}[2-(diethylamino)ethyl]methylamine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[2-(diethylamino)ethyl]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): -0.66717285
• LogD (pH = 7.4): 1.1063107
• Log P: 2.0263555
• 摩尔折射率: 118.4824 cm^3
• 极化性: 46.652603 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: 0.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9