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

• ChemBase编号: 824067
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)F)CC
• InChI: InChI=1S/C19H24FN3O3/c1-3-22(4-2)15-9-10-23(11-15)19(24)17-12-26-18(21-17)13-25-16-7-5-14(20)6-8-16/h5-8,12,15H,3-4,9-11,13H2,1-2H3
• InChIKey: ABTPUMVUJGUGBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2825301
• LogD (pH = 7.4): 0.106762245
• Log P: 2.0621126
• 摩尔折射率: 95.9693 cm^3
• 极化性: 36.5014 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.18
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4