N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 833109
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H20FN3O3/c1-13-11-14(2)25(3)21(27)18(13)19(26)24-12-15-7-6-10-23-20(15)28-17-9-5-4-8-16(17)22/h4-11H,12H2,1-3H3,(H,24,26)
• InChIKey: ITJHDMFJXSOQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4341412
• LogD (pH = 7.4): 2.434195
• Log P: 2.4341958
• 摩尔折射率: 105.0627 cm^3
• 极化性: 39.058434 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: 1.92
• LOG S: -3.62
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5