N-{2-[5-(3-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 627388
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: c1(c(ncn1CCN(S(=O)(=O)C)C)c1ccccc1)c1c(c(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1C)c1n(CCN(S(=O)(=O)C)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H22FN3O2S/c1-15-17(10-7-11-18(15)21)20-19(16-8-5-4-6-9-16)22-14-24(20)13-12-23(2)27(3,25)26/h4-11,14H,12-13H2,1-3H3
• InChIKey: DLUXLBADXSVMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(3-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-(3-fluoro-2-methylphenyl)-4-phenylimidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[5-(3-fluoro-2-methylphenyl)-4-phenyl-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): 2.8472674
• LogD (pH = 7.4): 3.0714288
• Log P: 3.075455
• 摩尔折射率: 104.8363 cm^3
• 极化性: 43.12403 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: 5.13
• LOG S: -6.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5