1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 331841
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN3O3/c1-20(2)13-7-8-21(9-13)17(22)15-10-24-16(19-15)11-23-14-5-3-12(18)4-6-14/h3-6,10,13H,7-9,11H2,1-2H3
• InChIKey: WJCBVMPAWWRGNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7476825
• LogD (pH = 7.4): -0.077339806
• Log P: 1.3484966
• 摩尔折射率: 86.4721 cm^3
• 极化性: 32.84185 Å^3
• 极化表面积: 58.81 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: 1.18
• LOG S: -1.69
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4