4-[({[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 865728
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(nc(c(o1)C)CN(CC1CN(C(=O)C1)CC)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1nc(oc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H23F2N3O2/c1-4-24-10-13(7-18(24)25)9-23(3)11-17-12(2)26-19(22-17)15-6-5-14(20)8-16(15)21/h5-6,8,13H,4,7,9-11H2,1-3H3
• InChIKey: RWBICVGKEFILGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5386818
• LogD (pH = 7.4): 1.226432
• Log P: 1.937044
• 摩尔折射率: 105.4154 cm^3
• 极化性: 36.303223 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: 2.44
• LOG S: -1.77
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5