N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 405889
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H18FN3O3/c1-13-9-10-15(20(26)24(13)2)18(25)23-12-14-6-5-11-22-19(14)27-17-8-4-3-7-16(17)21/h3-11H,12H2,1-2H3,(H,23,25)
• InChIKey: SOXDVDDULHZJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.957402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.19078
• LogD (pH = 7.4): 2.1908338
• Log P: 2.1908345
• 摩尔折射率: 100.7807 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5