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

• ChemBase编号: 373630
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(c(ncn1CCS(=O)(=O)NC)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n(cnc1c1ccccc1)CCS(=O)(=O)NC
• InChI: InChI=1S/C19H21N3O3S/c1-20-26(23,24)13-12-22-14-21-18(15-8-4-3-5-9-15)19(22)16-10-6-7-11-17(16)25-2/h3-11,14,20H,12-13H2,1-2H3
• InChIKey: LLVPVNWBHMJFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.356774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.025839
• LogD (pH = 7.4): 2.187509
• Log P: 2.1901736
• 摩尔折射率: 101.269 cm^3
• 极化性: 42.40422 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: 2.3
• LOG S: -3.88
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6