N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[N-(4-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 326124
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1n(ccn1)CC)C)c1ccc(cc1)C)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-5-20-11-10-18-16(20)12-19(3)17(22)13-21(25(4,23)24)15-8-6-14(2)7-9-15/h6-11H,5,12-13H2,1-4H3
• InChIKey: XMFPAFNODBOASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[(4-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.844992
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07288972
• LogD (pH = 7.4): 0.44486222
• Log P: 0.46152884
• 摩尔折射率: 96.919 cm^3
• 极化性: 37.849922 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6