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

• ChemBase编号: 833456
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F)C(=O)C
• InChI: InChI=1S/C19H22FN3O4/c1-3-23(13(2)24)15-7-8-22(10-15)19(25)17-11-27-18(21-17)12-26-16-6-4-5-14(20)9-16/h4-6,9,11,15H,3,7-8,10,12H2,1-2H3
• InChIKey: SOQRBDCVRDITFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93219876
• LogD (pH = 7.4): 0.9321989
• Log P: 0.9321989
• 摩尔折射率: 95.4919 cm^3
• 极化性: 36.258106 Å^3
• 极化表面积: 75.88 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: 0
• Log P: -0.89
• LOG S: -2.49
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6