N-[2-(2-fluorophenoxy)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 318087
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCCOc1ccccc1F
• InChI: InChI=1S/C17H19FN2O3/c1-11-10-12(2)20(3)17(22)15(11)16(21)19-8-9-23-14-7-5-4-6-13(14)18/h4-7,10H,8-9H2,1-3H3,(H,19,21)
• InChIKey: OGUFPYCLMUPQDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4766998
• LogD (pH = 7.4): 1.4767
• Log P: 1.4767001
• 摩尔折射率: 86.6049 cm^3
• 极化性: 32.16495 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.96
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5