N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide

• ChemBase编号: 633897
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c1(c(CNC(=O)Cn2ccc(=O)cc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(Cn1ccc(=O)cc1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H16FN3O3/c20-16-5-1-2-6-17(16)26-19-14(4-3-9-21-19)12-22-18(25)13-23-10-7-15(24)8-11-23/h1-11H,12-13H2,(H,22,25)
• InChIKey: JDLPYUOOCPFSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxopyridin-1-yl)acetamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxopyridin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.045434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2957091
• LogD (pH = 7.4): 2.295763
• Log P: 2.2957637
• 摩尔折射率: 94.941 cm^3
• 极化性: 35.390236 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6