N-[2-(3-oxopiperazine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 499798
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C(=O)(c1c(NC(=O)C2NCC=C2)cccc1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccccc1NC(=O)C1C=CCN1
• InChI: InChI=1S/C16H18N4O3/c21-14-10-20(9-8-18-14)16(23)11-4-1-2-5-12(11)19-15(22)13-6-3-7-17-13/h1-6,13,17H,7-10H2,(H,18,21)(H,19,22)
• InChIKey: WNLFBWSMWAIZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-oxopiperazine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(3-oxopiperazine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{2-[(3-oxopiperazin-1-yl)carbonyl]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.911073
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9797223
• LogD (pH = 7.4): -1.3916638
• Log P: -0.041762006
• 摩尔折射率: 86.8565 cm^3
• 极化性: 32.005886 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.13
• LOG S: -2.69
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3