5-chloro-6-oxo-N-[3-(pyridin-2-yl)propyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 606587
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCCc1ccccn1
• InChI: InChI=1S/C14H14ClN3O2/c15-12-8-10(9-18-14(12)20)13(19)17-7-3-5-11-4-1-2-6-16-11/h1-2,4,6,8-9H,3,5,7H2,(H,17,19)(H,18,20)
• InChIKey: BFMKTWZIWGJCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-[3-(pyridin-2-yl)propyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-6-oxo-N-[3-(pyridin-2-yl)propyl]-1H-pyridine-3-carboxamide
• 别名: 5-chloro-6-oxo-N-(3-pyridin-2-ylpropyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5959327
• LogD (pH = 7.4): 0.6372773
• Log P: 0.6433814
• 摩尔折射率: 76.9426 cm^3
• 极化性: 29.087103 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: -0.44
• LOG S: -0.96
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5