{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 420254
• 分子式: C20H25N3O2S2
• 平均质量: 403.5614
• 单一同位素质量: 403.13881906
• SMILES: c1(n(c(cn1)CN(Cc1c(ccs1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C20H25N3O2S2/c1-4-27(24,25)20-21-12-18(23(20)13-17-8-6-5-7-9-17)14-22(3)15-19-16(2)10-11-26-19/h5-12H,4,13-15H2,1-3H3
• InChIKey: FBYJFFXNHGQBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1917913
• LogD (pH = 7.4): 3.8297088
• Log P: 3.8486545
• 摩尔折射率: 111.6285 cm^3
• 极化性: 43.38731 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -2.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7