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

• ChemBase编号: 685463
• 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(CC1NC(=O)CC1)C(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-11(2)24(9-14-5-7-18(25)22-14)10-17-12(3)26-19(23-17)15-6-4-13(20)8-16(15)21/h4,6,8,11,14H,5,7,9-10H2,1-3H3,(H,22,25)
• InChIKey: UALKGCVMWADLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6343565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3541922
• LogD (pH = 7.4): 2.0577693
• Log P: 2.529757
• 摩尔折射率: 104.5985 cm^3
• 极化性: 36.30322 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.49
• LOG S: -2.63
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5