1-ethyl-4-[({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 862791
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O2/c1-4-23-11-14(9-18(23)24)10-22(3)12-17-13(2)25-19(21-17)15-5-7-16(20)8-6-15/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: ZDTIMGZNVIKBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[({[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70108765
• LogD (pH = 7.4): 1.0660555
• Log P: 1.794342
• 摩尔折射率: 105.199 cm^3
• 极化性: 36.58597 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.56
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5