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

• ChemBase编号: 846196
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nc(c(o1)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C26H26N4O2/c1-18-24(29-26(32-18)23-10-4-8-20-7-2-3-9-22(20)23)17-30(15-19-6-5-13-27-14-19)16-21-11-12-25(31)28-21/h2-10,13-14,21H,11-12,15-17H2,1H3,(H,28,31)/t21-/m0/s1
• InChIKey: IGGOEZFSQJYHMF-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8754263
• LogD (pH = 7.4): 2.9090827
• Log P: 2.9672477
• 摩尔折射率: 133.9042 cm^3
• 极化性: 49.479595 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.63
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7