{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase编号: 543390
• 分子式: C20H28ClN5O2S
• 平均质量: 437.98662
• 单一同位素质量: 437.16522384
• SMILES: c1(n(c(cn1)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CCc1[nH]c2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C20H28ClN5O2S/c1-4-6-10-26-16(13-22-20(26)29(27,28)5-2)14-25(3)11-9-19-23-17-8-7-15(21)12-18(17)24-19/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,23,24)
• InChIKey: PKEXIOFRGFMHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• 别名: N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-(5-chloro-1H-benzimidazol-2-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.334926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.256685
• LogD (pH = 7.4): 3.1887162
• Log P: 3.2222598
• 摩尔折射率: 116.7001 cm^3
• 极化性: 46.857746 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.05
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7