N-{[2-(benzyloxy)phenyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 542731
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(=O)cc(C(=O)NCc2c(OCc3ccccc3)cccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-2-24-13-12-18(14-21(24)25)22(26)23-15-19-10-6-7-11-20(19)27-16-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3,(H,23,26)
• InChIKey: OXWXRJCAGTVIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzyloxy)phenyl]methyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{[2-(benzyloxy)phenyl]methyl}-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[2-(benzyloxy)benzyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.279528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.740408
• LogD (pH = 7.4): 2.7404082
• Log P: 2.7404082
• 摩尔折射率: 106.0971 cm^3
• 极化性: 40.212574 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: 2.6
• LOG S: -4.06
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7