6-methyl-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: 861378
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C16H19N3O4/c1-9-4-15(20)13(6-17-9)16(21)18-14-8-22-7-11(14)5-12-3-10(2)19-23-12/h3-4,6,11,14H,5,7-8H2,1-2H3,(H,17,20)(H,18,21)/t11-,14+/m1/s1
• InChIKey: OEZHGQQMZCUFII-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-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: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-1H-pyridine-3-carboxamide
• 别名: 6-methyl-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

• 极化性: 31.4193 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
• Acid pKa: 12.099346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.301273
• LogD (pH = 7.4): -0.3012756
• Log P: -0.30126733
• 摩尔折射率: 85.0162 cm^3

Provided by Chembridge

• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.65