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

• ChemBase编号: 565898
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C22H23ClN4O2/c1-15-20(26-22(29-15)17-5-2-6-18(23)10-17)14-27(12-16-4-3-9-24-11-16)13-19-7-8-21(28)25-19/h2-6,9-11,19H,7-8,12-14H2,1H3,(H,25,28)/t19-/m0/s1
• InChIKey: JSGYRFBCEMWHMA-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4870514
• LogD (pH = 7.4): 2.5232449
• Log P: 2.5818157
• 摩尔折射率: 122.2588 cm^3
• 极化性: 43.802166 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: 2.29
• LOG S: -2.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7