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

• ChemBase编号: 760023
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(=O)cc(C(=O)NCCOc2c(Cl)cccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCOc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN2O3/c1-2-19-9-7-12(11-15(19)20)16(21)18-8-10-22-14-6-4-3-5-13(14)17/h3-7,9,11H,2,8,10H2,1H3,(H,18,21)
• InChIKey: MFMSJOUVYIVOBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6972271
• LogD (pH = 7.4): 1.6972275
• Log P: 1.6972275
• 摩尔折射率: 85.7657 cm^3
• 极化性: 32.542465 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.58
• LOG S: -2.89
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6