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

• ChemBase编号: 748746
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C18H20FN3O4/c1-12(23)21(2)14-6-7-22(9-14)18(24)16-10-26-17(20-16)11-25-15-5-3-4-13(19)8-15/h3-5,8,10,14H,6-7,9,11H2,1-2H3
• InChIKey: RPEMWHHQZDRJOO-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}-N-methylacetamide
• IUPAC传统名: N-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-[1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5753909
• LogD (pH = 7.4): 0.57539093
• Log P: 0.57539093
• 摩尔折射率: 90.7433 cm^3
• 极化性: 34.434105 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.93
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5