4-methyl-3-{[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino}benzamide

• ChemBase编号: 748969
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: C1(=O)N(CCC1NC(=O)Nc1cc(C(=O)N)ccc1C)C
• Canonical SMILES: Cc1ccc(cc1NC(=O)NC1CCN(C1=O)C)C(=O)N
• InChI: InChI=1S/C14H18N4O3/c1-8-3-4-9(12(15)19)7-11(8)17-14(21)16-10-5-6-18(2)13(10)20/h3-4,7,10H,5-6H2,1-2H3,(H2,15,19)(H2,16,17,21)
• InChIKey: WTDYMNUJNCADFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino}benzamide
• IUPAC传统名: 4-methyl-3-{[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino}benzamide
• 别名: 4-methyl-3-({[(1-methyl-2-oxopyrrolidin-3-yl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.283105
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.31606832
• LogD (pH = 7.4): -0.31606817
• Log P: -0.3160677
• 摩尔折射率: 78.9559 cm^3
• 极化性: 28.855827 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.36
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3