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

• ChemBase编号: 753076
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(ncn1CCN(S(=O)(=O)C)C)c1ccccc1)C=C(C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCn1cnc(c1C=C(C)C)c1ccccc1
• InChI: InChI=1S/C17H23N3O2S/c1-14(2)12-16-17(15-8-6-5-7-9-15)18-13-20(16)11-10-19(3)23(4,21)22/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: VMKYNQIXGZJKOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8105375
• LogD (pH = 7.4): 2.1319406
• Log P: 2.1388047
• 摩尔折射率: 94.0843 cm^3
• 极化性: 37.971256 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5