N-{2-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]ethyl}methanesulfonamide

• ChemBase编号: 780023
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c(c(n(c1)CCNS(=O)(=O)C)CCc1ccccc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)NCCn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-26(24,25)22-14-15-23-16-21-20(18-10-6-3-7-11-18)19(23)13-12-17-8-4-2-5-9-17/h2-11,16,22H,12-15H2,1H3
• InChIKey: SOFNNBKJSZQLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[4-phenyl-5-(2-phenylethyl)imidazol-1-yl]ethyl}methanesulfonamide
• 别名: N-{2-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-1-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.121602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3192785
• LogD (pH = 7.4): 2.9057243
• Log P: 2.9288855
• 摩尔折射率: 104.038 cm^3
• 极化性: 42.05782 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.68
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7