(5S)-5-{[benzyl({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 646537
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H26FN3O3/c1-16-22(27-24(31-16)20-10-9-19(30-2)12-21(20)25)15-28(13-17-6-4-3-5-7-17)14-18-8-11-23(29)26-18/h3-7,9-10,12,18H,8,11,13-15H2,1-2H3,(H,26,29)/t18-/m0/s1
• InChIKey: QVQBBJQCPZOMEP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5716566
• LogD (pH = 7.4): 3.0028932
• Log P: 3.180474
• 摩尔折射率: 126.2905 cm^3
• 极化性: 45.01389 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7