N-{2-[2-(4-fluoro-2-methylphenyl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 582709
• 分子式: C14H18FN3O2S
• 平均质量: 311.3750232
• 单一同位素质量: 311.11037605
• SMILES: S(=O)(=O)(N(CCn1c(c2c(cc(cc2)F)C)ncc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H18FN3O2S/c1-11-10-12(15)4-5-13(11)14-16-6-7-18(14)9-8-17(2)21(3,19)20/h4-7,10H,8-9H2,1-3H3
• InChIKey: WXAVXSCPRGHDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(4-fluoro-2-methylphenyl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(4-fluoro-2-methylphenyl)imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[2-(4-fluoro-2-methylphenyl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88622797
• LogD (pH = 7.4): 1.476856
• Log P: 1.4999231
• 摩尔折射率: 90.16 cm^3
• 极化性: 31.533865 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.29
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4