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

• ChemBase编号: 623522
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)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)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-13-9-16(28-24-13)10-15-11-27-12-19(15)23-21(26)17-7-8-18(22-20(17)25)14-5-3-2-4-6-14/h2-9,15,19H,10-12H2,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
• InChIKey: YABCAEGXHZCBNS-BEFAXECRSA-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-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53765976
• LogD (pH = 7.4): 0.53692484
• Log P: 0.5376748
• 摩尔折射率: 105.3091 cm^3
• 极化性: 39.188145 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: 0.64
• LOG S: -2.51
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 5