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

• ChemBase编号: 822575
• 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)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-3-13-5-11(7-16(21)18-13)17(22)19-15-9-23-8-12(15)6-14-4-10(2)20-24-14/h4-5,7,12,15H,3,6,8-9H2,1-2H3,(H,18,21)(H,19,22)/t12-,15+/m1/s1
• InChIKey: UVCRDILHPSGMFB-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.93798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1878317
• LogD (pH = 7.4): -0.18793543
• Log P: -0.18782389
• 摩尔折射率: 89.894 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.56
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 5