N-[(2-ethoxypyridin-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 592365
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(NCc1c(nccc1)OCC)C1CC(OCC1)(C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-4-20-15-13(6-5-8-17-15)11-18-14(19)12-7-9-21-16(2,3)10-12/h5-6,8,12H,4,7,9-11H2,1-3H3,(H,18,19)
• InChIKey: XTHBUSZTYDCHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.256319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6113287
• LogD (pH = 7.4): 1.6119324
• Log P: 1.6119401
• 摩尔折射率: 81.1513 cm^3
• 极化性: 31.542948 Å^3
• 极化表面积: 60.45 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: 1.57
• LOG S: -2.67
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5