N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 499368
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-5-19(13-8-10-23-17(2,3)11-13)15(20)12-18-9-6-7-14(22-4)16(18)21/h6-7,9,13H,5,8,10-12H2,1-4H3
• InChIKey: CVYFRDDPPBONTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(3-methoxy-2-oxopyridin-1-yl)acetamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.2591
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24007958
• LogD (pH = 7.4): 0.24007958
• Log P: 0.24007958
• 摩尔折射率: 89.6419 cm^3
• 极化性: 33.929718 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.89
• LOG S: -2.31
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5