1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 637597
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(=O)cc(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H18FN3O3/c1-2-24-11-9-14(12-18(24)25)19(26)23-13-15-6-5-10-22-20(15)27-17-8-4-3-7-16(17)21/h3-12H,2,13H2,1H3,(H,23,26)
• InChIKey: IIGDPSSFMOCAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1933255
• LogD (pH = 7.4): 2.1933799
• Log P: 2.1933806
• 摩尔折射率: 99.6351 cm^3
• 极化性: 37.223793 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: 1.22
• LOG S: -2.92
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6