N-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 794855
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O4/c1-11(22)19-13-5-6-21(8-13)17(23)15-9-25-16(20-15)10-24-14-4-2-3-12(18)7-14/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,19,22)
• InChIKey: CJFCEPLIHFFNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.42405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3517148
• LogD (pH = 7.4): 0.35171482
• Log P: 0.35171485
• 摩尔折射率: 85.8466 cm^3
• 极化性: 32.612133 Å^3
• 极化表面积: 84.67 Å^2