1-ethyl-2-oxo-N-[1-(4-propoxyphenyl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 464327
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(=O)cc(C(=O)NC(c2ccc(cc2)OCCC)C)ccn1CC
• Canonical SMILES: CCCOc1ccc(cc1)C(NC(=O)c1ccn(c(=O)c1)CC)C
• InChI: InChI=1S/C19H24N2O3/c1-4-12-24-17-8-6-15(7-9-17)14(3)20-19(23)16-10-11-21(5-2)18(22)13-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,20,23)
• InChIKey: VRLOFCQPGUEZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-[1-(4-propoxyphenyl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-[1-(4-propoxyphenyl)ethyl]pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-[1-(4-propoxyphenyl)ethyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.278735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.31184
• LogD (pH = 7.4): 2.3118405
• Log P: 2.3118405
• 摩尔折射率: 95.1759 cm^3
• 极化性: 36.144993 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.61
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7