4-methyl-5-oxo-N-[3-(pyridin-3-yloxy)propyl]oxolane-3-carboxamide

• ChemBase编号: 474531
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C1(C(C(=O)OC1)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(C1COC(=O)C1C)NCCCOc1cccnc1
• InChI: InChI=1S/C14H18N2O4/c1-10-12(9-20-14(10)18)13(17)16-6-3-7-19-11-4-2-5-15-8-11/h2,4-5,8,10,12H,3,6-7,9H2,1H3,(H,16,17)
• InChIKey: NKLQJMXQMJWFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-oxo-N-[3-(pyridin-3-yloxy)propyl]oxolane-3-carboxamide
• IUPAC传统名: 4-methyl-5-oxo-N-[3-(pyridin-3-yloxy)propyl]oxolane-3-carboxamide
• 别名: 4-methyl-5-oxo-N-[3-(3-pyridinyloxy)propyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.060732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09559798
• LogD (pH = 7.4): -0.026712487
• Log P: -0.025740072
• 摩尔折射率: 70.9481 cm^3
• 极化性: 27.982288 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.59
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6