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

• ChemBase编号: 479934
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(n(c(cn1)CN(CCc1nc2c([nH]1)cccc2)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H29N5O2S/c1-4-6-12-25-16(14-21-20(25)28(26,27)5-2)15-24(3)13-11-19-22-17-9-7-8-10-18(17)23-19/h7-10,14H,4-6,11-13,15H2,1-3H3,(H,22,23)
• InChIKey: XLCXRIHCXWTTBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.436575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.556527
• LogD (pH = 7.4): 2.5777175
• Log P: 2.618215
• 摩尔折射率: 111.8953 cm^3
• 极化性: 44.98501 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: 2.98
• LOG S: -3.32
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7