N-[(3-chlorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 495808
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H17ClN2O3/c1-18(10-12-5-3-6-13(17)9-12)15(20)11-19-8-4-7-14(22-2)16(19)21/h3-9H,10-11H2,1-2H3
• InChIKey: DGNIGFXDOPPGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-(3-chlorobenzyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.93

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.278542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5534517
• LogD (pH = 7.4): 1.5534517
• Log P: 1.5534517
• 摩尔折射率: 86.7782 cm^3
• 极化性: 32.53384 Å^3
• 极化表面积: 49.85 Å^2