2-(4-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 597267
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: C(=O)(c1c(c2ccc(cc2)F)cccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H21FN2O3/c1-14-10-18(28-25-14)11-16-12-27-13-21(16)24-22(26)20-5-3-2-4-19(20)15-6-8-17(23)9-7-15/h2-10,16,21H,11-13H2,1H3,(H,24,26)/t16-,21+/m1/s1
• InChIKey: QIQBYKDSUICJJY-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• 别名: 4'-fluoro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.539077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0564158
• LogD (pH = 7.4): 3.0564213
• Log P: 3.0564213
• 摩尔折射率: 104.1732 cm^3
• 极化性: 40.267635 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.07
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5