N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 515541
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1ccc(=O)c2c1cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-8-15(27-22-13)9-14-11-26-12-17(14)21-20(25)10-23-7-6-19(24)16-4-2-3-5-18(16)23/h2-8,14,17H,9-12H2,1H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: JUAXTKGAPOSUGI-PBHICJAKSA-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-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.736854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89950514
• LogD (pH = 7.4): 0.8995108
• Log P: 0.8995109
• 摩尔折射率: 100.8445 cm^3
• 极化性: 37.511147 Å^3
• 极化表面积: 84.67 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: 1
• Log P: -0.48
• LOG S: -2.78
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5