2-[5-(2-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 710748
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: c1(c(ncn1CCS(=O)(=O)NC)c1ccccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n(cnc1c1ccccc1)CCS(=O)(=O)NC
• InChI: InChI=1S/C19H20FN3O3S/c1-21-27(24,25)11-10-23-13-22-18(14-6-4-3-5-7-14)19(23)16-9-8-15(26-2)12-17(16)20/h3-9,12-13,21H,10-11H2,1-2H3
• InChIKey: ZCISJPBDDFNPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[5-(2-fluoro-4-methoxyphenyl)-4-phenylimidazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[5-(2-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.355989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1826284
• LogD (pH = 7.4): 2.3304868
• Log P: 2.3328755
• 摩尔折射率: 101.4854 cm^3
• 极化性: 42.032516 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.67
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6