N-ethyl-N-(pyridin-4-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 741255
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C(=O)(N(Cc1ccncc1)CC)C1OCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCCO1)Cc1ccncc1
• InChI: InChI=1S/C14H20N2O2/c1-2-16(11-12-6-8-15-9-7-12)14(17)13-5-3-4-10-18-13/h6-9,13H,2-5,10-11H2,1H3
• InChIKey: CMPYWTZWIJTDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)oxane-2-carboxamide
• 别名: N-ethyl-N-(pyridin-4-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.98734
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0592698
• LogD (pH = 7.4): 1.1672537
• Log P: 1.1688733
• 摩尔折射率: 69.8043 cm^3
• 极化性: 27.171848 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.03
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4