N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 669303
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)COCC1OCCC1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)COCC1CCCO1
• InChI: InChI=1S/C14H20N2O4/c1-10-6-11(2)16(14(18)7-10)15-13(17)9-19-8-12-4-3-5-20-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,15,17)
• InChIKey: PEYXXMJKMDLANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.813677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11729532
• LogD (pH = 7.4): 0.11583288
• Log P: 0.117314
• 摩尔折射率: 75.7204 cm^3
• 极化性: 28.43075 Å^3
• 极化表面积: 67.87 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: -0.19
• LOG S: -2.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5