N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 816696
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cc(C)c([nH]c1=O)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H20N2O4/c1-4-16(11-6-20-7-12(11)17)14(19)10-5-8(2)9(3)15-13(10)18/h5,11-12,17H,4,6-7H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: DJYYJOZPFHSFPA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 75.2921 cm^3
• 极化性: 28.361134 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.001675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74231386
• LogD (pH = 7.4): -0.74240816
• Log P: -0.7423119

Provided by Chembridge

• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.81