N-[1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 831793
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)NC(c1c(ccc(c1)C)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)NC(c1cc(C)ccc1C)C
• InChI: InChI=1S/C18H22N2O3/c1-12-7-8-13(2)15(10-12)14(3)19-17(21)11-20-9-5-6-16(23-4)18(20)22/h5-10,14H,11H2,1-4H3,(H,19,21)
• InChIKey: HIJDPLMMTVRYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.413844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1691487
• LogD (pH = 7.4): 2.1691487
• Log P: 2.1691487
• 摩尔折射率: 91.5779 cm^3
• 极化性: 34.1675 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.21
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5