N-[3-(2,6-dimethylphenoxy)propyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 510497
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C20H26N2O4/c1-15-8-5-9-16(2)19(15)26-13-7-11-21(3)18(23)14-22-12-6-10-17(25-4)20(22)24/h5-6,8-10,12H,7,11,13-14H2,1-4H3
• InChIKey: YGJZSDMWPSLFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.3246
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.955786
• LogD (pH = 7.4): 1.955786
• Log P: 1.955786
• 摩尔折射率: 102.8608 cm^3
• 极化性: 38.539722 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8