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

• ChemBase编号: 668445
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C26H31N3O4/c1-17-23(31-3)12-11-21(25(17)32-4)26-28-22(18(2)33-26)16-29(14-19-8-6-5-7-9-19)15-20-10-13-24(30)27-20/h5-9,11-12,20H,10,13-16H2,1-4H3,(H,27,30)/t20-/m0/s1
• InChIKey: FYLWPAIRSIKNHD-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7785001
• LogD (pH = 7.4): 3.213774
• Log P: 3.3935223
• 摩尔折射率: 137.5785 cm^3
• 极化性: 49.63744 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.34
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7