N-methyl-4-[1-(1-methyl-2-oxopyrrolidin-3-yl)-1H-imidazol-2-yl]benzene-1-sulfonamide

• ChemBase编号: 717701
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)NC)cc1)C1C(=O)N(CC1)C
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1C1CCN(C1=O)C
• InChI: InChI=1S/C15H18N4O3S/c1-16-23(21,22)12-5-3-11(4-6-12)14-17-8-10-19(14)13-7-9-18(2)15(13)20/h3-6,8,10,13,16H,7,9H2,1-2H3
• InChIKey: CHFULXXQXSNEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[1-(1-methyl-2-oxopyrrolidin-3-yl)-1H-imidazol-2-yl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-[1-(1-methyl-2-oxopyrrolidin-3-yl)imidazol-2-yl]benzenesulfonamide
• 别名: N-methyl-4-[1-(1-methyl-2-oxopyrrolidin-3-yl)-1H-imidazol-2-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.04875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3422406
• LogD (pH = 7.4): 0.13671811
• Log P: 0.15171285
• 摩尔折射率: 96.4076 cm^3
• 极化性: 34.238056 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3