1-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 848225
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1c(C)cc(n(c1=O)CC)C)C
• InChI: InChI=1S/C19H23FN2O3/c1-6-22-12(3)9-11(2)17(19(22)24)18(23)21-13(4)14-7-8-16(25-5)15(20)10-14/h7-10,13H,6H2,1-5H3,(H,21,23)
• InChIKey: SKSXHJAIULCQMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.301314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.172835
• LogD (pH = 7.4): 2.1728349
• Log P: 2.1728354
• 摩尔折射率: 96.2959 cm^3
• 极化性: 35.827065 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: 2.53
• LOG S: -3.89
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5