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

• ChemBase编号: 482774
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C17H20ClN3O4/c1-8-4-12(25-21-8)5-11-6-24-7-13(11)20-17(23)14-9(2)15(18)10(3)19-16(14)22/h4,11,13H,5-7H2,1-3H3,(H,19,22)(H,20,23)/t11-,13+/m1/s1
• InChIKey: LPAWMKFBZJGBTA-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19376907
• LogD (pH = 7.4): 0.1917481
• Log P: 0.19380064
• 摩尔折射率: 94.4433 cm^3
• 极化性: 35.145687 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: -0.18
• LOG S: -3.02
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4