N-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)-N-methyloxolan-3-amine

• ChemBase编号: 457817
• 分子式: C19H26FN3O3S
• 平均质量: 395.4914432
• 单一同位素质量: 395.16789093
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C1CCOC1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(C1COCC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C19H26FN3O3S/c1-14(2)27(24,25)19-21-10-17(12-22(3)16-8-9-26-13-16)23(19)11-15-6-4-5-7-18(15)20/h4-7,10,14,16H,8-9,11-13H2,1-3H3
• InChIKey: PNBMOSJOIYOOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8914831
• LogD (pH = 7.4): 2.301773
• Log P: 2.3105712
• 摩尔折射率: 103.2471 cm^3
• 极化性: 40.416107 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -0.34
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6