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

• ChemBase编号: 437019
• 分子式: C20H24FN3O3S
• 平均质量: 405.4862632
• 单一同位素质量: 405.15224086
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1occc1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1ccco1
• InChI: InChI=1S/C20H24FN3O3S/c1-15(2)28(25,26)20-22-11-17(13-23(3)14-18-8-6-10-27-18)24(20)12-16-7-4-5-9-19(16)21/h4-11,15H,12-14H2,1-3H3
• InChIKey: LPDKUAHPAMKSBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9970477
• LogD (pH = 7.4): 3.1909368
• Log P: 3.1940646
• 摩尔折射率: 106.6405 cm^3
• 极化性: 41.3778 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: 3.27
• LOG S: -1.91
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 7