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

• ChemBase编号: 569145
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2ccc(F)cc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O4/c1-11-6-15(24-20-11)7-12-8-22-9-16(12)19-17(21)10-23-14-4-2-13(18)3-5-14/h2-6,12,16H,7-10H2,1H3,(H,19,21)/t12-,16+/m1/s1
• InChIKey: QEFYCRLMZXWGCU-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(4-fluorophenoxy)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.178736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0719197
• LogD (pH = 7.4): 1.0719186
• Log P: 1.071925
• 摩尔折射率: 84.3286 cm^3
• 极化性: 32.180344 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.79
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6