(5S)-5-[({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 749255
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H28N4O4/c1-16-21(27-24(32-16)20-6-5-19(30-2)12-22(20)31-3)15-28(13-17-8-10-25-11-9-17)14-18-4-7-23(29)26-18/h5-6,8-12,18H,4,7,13-15H2,1-3H3,(H,26,29)/t18-/m0/s1
• InChIKey: RCGPEMDZYYAFAK-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47527117
• LogD (pH = 7.4): 1.5900054
• Log P: 1.6624284
• 摩尔折射率: 130.3804 cm^3
• 极化性: 46.97654 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.4
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7