3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]benzamide

• ChemBase编号: 658199
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(c2cc(C(=O)NC(c3nccc(c3)C)CC)ccc2)C(=O)CCC1=O
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cccc(c1)N1C(=O)CCC1=O
• InChI: InChI=1S/C20H21N3O3/c1-3-16(17-11-13(2)9-10-21-17)22-20(26)14-5-4-6-15(12-14)23-18(24)7-8-19(23)25/h4-6,9-12,16H,3,7-8H2,1-2H3,(H,22,26)
• InChIKey: KEWOXEBSLUIDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]benzamide
• IUPAC传统名: 3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]benzamide
• 别名: 3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.483869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0783434
• LogD (pH = 7.4): 2.1543913
• Log P: 2.15546
• 摩尔折射率: 96.9234 cm^3
• 极化性: 37.051556 Å^3
• 极化表面积: 79.37 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: 0.66
• LOG S: -1.03
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5