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

• ChemBase编号: 338756
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(occ1CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1coc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)18-21-16(12-24-18)11-22(9-14-5-7-19-8-6-14)10-15-3-4-17(23)20-15/h5-8,12-13,15H,3-4,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1
• InChIKey: WNFSPHSZYZJASY-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4044939
• LogD (pH = 7.4): 1.0977099
• Log P: 1.1200262
• 摩尔折射率: 90.8448 cm^3
• 极化性: 35.345818 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: -0.48
• LOG S: -1.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7