({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(furan-2-ylmethyl)(prop-2-yn-1-yl)amine

• ChemBase编号: 608236
• 分子式: C20H20FN3O3S
• 平均质量: 401.4545032
• 单一同位素质量: 401.12094074
• SMILES: c1(n(c(cn1)CN(Cc1occc1)CC#C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: C#CCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C20H20FN3O3S/c1-3-10-23(15-18-8-6-11-27-18)14-17-12-22-20(28(2,25)26)24(17)13-16-7-4-5-9-19(16)21/h1,4-9,11-12H,10,13-15H2,2H3
• InChIKey: OXQRZIXLQLFXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-(2-furylmethyl)-2-propyn-1-amine

理论计算性质

JChem

• Acid pKa: 19.308872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3073256
• LogD (pH = 7.4): 2.3438993
• Log P: 2.344386
• 摩尔折射率: 105.2193 cm^3
• 极化性: 40.29105 Å^3
• 极化表面积: 68.34 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.11
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8