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

• ChemBase编号: 704602
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)[nH]c(cc1)C(C)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)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-10(2)15-5-4-14(17(22)19-15)18(23)20-16-9-24-8-12(16)7-13-6-11(3)21-25-13/h4-6,10,12,16H,7-9H2,1-3H3,(H,19,22)(H,20,23)/t12-,16+/m1/s1
• InChIKey: GYHHUZFMVNJSKX-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-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: 10.693602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32933012
• LogD (pH = 7.4): 0.32914245
• Log P: 0.32933816
• 摩尔折射率: 94.4407 cm^3
• 极化性: 35.079666 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.95
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 5