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

• ChemBase编号: 477458
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C17H21N3O4/c1-9-5-15(21)16(11(3)18-9)17(22)19-14-8-23-7-12(14)6-13-4-10(2)20-24-13/h4-5,12,14H,6-8H2,1-3H3,(H,18,21)(H,19,22)/t12-,14+/m1/s1
• InChIKey: BAUMSGFZYBRPMP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1H-pyridine-3-carboxamide
• 别名: 2,6-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09920052
• LogD (pH = 7.4): -0.09921202
• Log P: -0.0991946
• 摩尔折射率: 90.8353 cm^3
• 极化性: 33.248714 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.25
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4