butyl({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 388646
• 分子式: C19H28FN3O2S
• 平均质量: 381.5079232
• 单一同位素质量: 381.18862637
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCCC)C)Cc1c(F)cccc1
• Canonical SMILES: CCCCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C19H28FN3O2S/c1-5-6-11-22(4)14-17-12-21-19(26(24,25)15(2)3)23(17)13-16-9-7-8-10-18(16)20/h7-10,12,15H,5-6,11,13-14H2,1-4H3
• InChIKey: PTTKZYHVKOXGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: butyl({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)methylamine
• 别名: N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.62096
• LogD (pH = 7.4): 3.6721652
• Log P: 3.7332437
• 摩尔折射率: 103.5106 cm^3
• 极化性: 40.41757 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -1.89
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6