N-[(5-chloro-2-propoxyphenyl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 737008
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)c1[nH]cc(c(=O)c1)OC)Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-3-6-24-15-5-4-12(18)7-11(15)9-20-17(22)13-8-14(21)16(23-2)10-19-13/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: XNLJJHCFGYDRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-(5-chloro-2-propoxybenzyl)-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.28262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2342231
• LogD (pH = 7.4): 2.228909
• Log P: 2.2342916
• 摩尔折射率: 93.5124 cm^3
• 极化性: 35.070335 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.0
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7