2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase编号: 850255
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C12H18N2O4/c1-13(7-8-17-2)11(15)9-14-6-4-5-10(18-3)12(14)16/h4-6H,7-9H2,1-3H3
• InChIKey: PMDCVHDCPWFFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-(2-methoxyethyl)-N-methylacetamide
• 别名: N-(2-methoxyethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.302595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8220417
• LogD (pH = 7.4): -0.8220417
• Log P: -0.8220417
• 摩尔折射率: 68.4043 cm^3
• 极化性: 25.48465 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -1.91
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6