3-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]-N-phenylpropanamide

• ChemBase编号: 396718
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(=O)cc(C(=O)NCCC(=O)Nc2ccccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-2-20-11-9-13(12-16(20)22)17(23)18-10-8-15(21)19-14-6-4-3-5-7-14/h3-7,9,11-12H,2,8,10H2,1H3,(H,18,23)(H,19,21)
• InChIKey: GLMLNKNNABTKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]-N-phenylpropanamide
• IUPAC传统名: 3-[(1-ethyl-2-oxopyridin-4-yl)formamido]-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.120703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59843075
• LogD (pH = 7.4): 0.5984311
• Log P: 0.59843117
• 摩尔折射率: 89.47 cm^3
• 极化性: 32.999466 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.04
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6