N-[(2-methoxyphenyl)methyl]-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide

• ChemBase编号: 571821
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C18H17N3O3/c1-24-16-7-3-2-5-13(16)11-20-17(22)12-21-10-8-15-14(18(21)23)6-4-9-19-15/h2-10H,11-12H2,1H3,(H,20,22)
• InChIKey: HEMHQYVKZCILDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(5-oxo-1,6-naphthyridin-6-yl)acetamide
• 别名: N-(2-methoxybenzyl)-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.650622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0224502
• LogD (pH = 7.4): 1.0253756
• Log P: 1.025413
• 摩尔折射率: 89.6078 cm^3
• 极化性: 33.902637 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.58
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5