5-chloro-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 706442
• 分子式: C19H16ClN3O4
• 平均质量: 385.80104
• 单一同位素质量: 385.08293369
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C19H16ClN3O4/c1-26-15-6-2-3-7-16(15)27-19-12(5-4-8-21-19)10-22-17(24)13-9-14(20)18(25)23-11-13/h2-9,11H,10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: UZXZXCLWPKRMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9731826
• LogD (pH = 7.4): 1.9678353
• Log P: 1.973309
• 摩尔折射率: 101.0279 cm^3
• 极化性: 38.26625 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.66
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6