2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 419240
• 分子式: C15H19FN4O3S
• 平均质量: 354.3997632
• 单一同位素质量: 354.11618971
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1nc(c[nH]1)C)C)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C15H19FN4O3S/c1-11-8-17-14(18-11)9-19(2)15(21)10-20(24(3,22)23)13-6-4-5-12(16)7-13/h4-8H,9-10H2,1-3H3,(H,17,18)
• InChIKey: DBVGLNSYFSWVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.941596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98677784
• LogD (pH = 7.4): -0.37751958
• Log P: -0.35830447
• 摩尔折射率: 87.0404 cm^3
• 极化性: 34.00272 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.55
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5