N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 479940
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(N(CC(=O)NCc1n(ccn1)CC)c1cc(ccc1)C)C
• Canonical SMILES: CCn1ccnc1CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C16H22N4O3S/c1-4-19-9-8-17-15(19)11-18-16(21)12-20(24(3,22)23)14-7-5-6-13(2)10-14/h5-10H,4,11-12H2,1-3H3,(H,18,21)
• InChIKey: JHOQXMKNFDIYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.866562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29969877
• LogD (pH = 7.4): 0.22096919
• Log P: 0.23785278
• 摩尔折射率: 92.0223 cm^3
• 极化性: 36.01611 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.11
• LOG S: -2.7
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6