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

• ChemBase编号: 823053
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C15H16ClN3O4/c1-8-2-11(23-19-8)3-10-6-22-7-13(10)18-14(20)9-4-12(16)15(21)17-5-9/h2,4-5,10,13H,3,6-7H2,1H3,(H,17,21)(H,18,20)/t10-,13+/m1/s1
• InChIKey: YDAAUYQRWLZGTM-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25170895
• LogD (pH = 7.4): -0.25710654
• Log P: -0.25163335
• 摩尔折射率: 84.3422 cm^3
• 极化性: 31.506107 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: -1.36
• LOG S: -1.81
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4