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

• ChemBase编号: 600903
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2ccc(F)cc2)COC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H19FN2O3/c1-11-6-15(23-20-11)8-13-9-22-10-16(13)19-17(21)7-12-2-4-14(18)5-3-12/h2-6,13,16H,7-10H2,1H3,(H,19,21)/t13-,16+/m1/s1
• InChIKey: CVGMETMDDNIUEL-CJNGLKHVSA-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]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(4-fluorophenyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.189549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3893559
• LogD (pH = 7.4): 1.3893611
• Log P: 1.3893613
• 摩尔折射率: 83.0884 cm^3
• 极化性: 31.453857 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: 0.8
• LOG S: -2.21
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5