3-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]-4-methylbenzamide

• ChemBase编号: 865001
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1cc(C(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1ccc(cc1)S(=O)(=O)C)C(=O)N
• InChI: InChI=1S/C18H17N3O3S/c1-12-3-4-14(17(19)22)11-16(12)21-10-9-20-18(21)13-5-7-15(8-6-13)25(2,23)24/h3-11H,1-2H3,(H2,19,22)
• InChIKey: CMXVEWCJZOUHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]-4-methylbenzamide
• IUPAC传统名: 3-[2-(4-methanesulfonylphenyl)imidazol-1-yl]-4-methylbenzamide
• 别名: 4-methyl-3-{2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}benzamide

理论计算性质

JChem

• Acid pKa: 15.055736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5926123
• LogD (pH = 7.4): 1.957147
• Log P: 1.9655508
• 摩尔折射率: 117.2312 cm^3
• 极化性: 38.25265 Å^3
• 极化表面积: 95.05 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4