N-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

• ChemBase编号: 362949
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n(c2cc(NS(=O)(=O)C)ccc2)ccn1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1c1cccc(c1)NS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-14(15-7-4-3-5-8-15)18-19-11-12-21(18)17-10-6-9-16(13-17)20-24(2,22)23/h3-14,20H,1-2H3
• InChIKey: JMZADZOEAGQHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}methanesulfonamide
• IUPAC传统名: N-{3-[2-(1-phenylethyl)imidazol-1-yl]phenyl}methanesulfonamide
• 别名: N-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.881625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8595861
• LogD (pH = 7.4): 2.5670364
• Log P: 2.6099403
• 摩尔折射率: 104.4267 cm^3
• 极化性: 37.75315 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 3.09
• LOG S: -4.33
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4