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

• ChemBase编号: 377031
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-14-10-15(2)12-16(11-14)25-9-8-20(3)18(22)13-21-7-5-6-17(24-4)19(21)23/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: ZACIKSFOKIZJDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.302406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8958262
• LogD (pH = 7.4): 1.8958262
• Log P: 1.8958262
• 摩尔折射率: 97.9954 cm^3
• 极化性: 36.699795 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.0
• LOG S: -3.42
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7