N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

• ChemBase编号: 578664
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(CC1=C(CCC1=O)c1ccccc1)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C22H20N4O2/c27-20-9-8-18(16-5-2-1-3-6-16)19(20)13-21(28)25-14-17-7-4-10-24-22(17)26-12-11-23-15-26/h1-7,10-12,15H,8-9,13-14H2,(H,25,28)
• InChIKey: CZWDFDJSMOPHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.219495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9073607
• LogD (pH = 7.4): 2.3345108
• Log P: 2.3583813
• 摩尔折射率: 117.1767 cm^3
• 极化性: 40.551308 Å^3
• 极化表面积: 76.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 76.88 Å^2