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

• ChemBase编号: 620778
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C22H23ClN4O2/c1-15-20(26-22(29-15)18-7-2-3-8-19(18)23)14-27(12-16-6-4-5-11-24-16)13-17-9-10-21(28)25-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,25,28)/t17-/m0/s1
• InChIKey: ZRFHIHKDJJXAIS-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.524273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2336278
• LogD (pH = 7.4): 2.6541297
• Log P: 2.6632874
• 摩尔折射率: 121.7366 cm^3
• 极化性: 43.820652 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: 2.04
• LOG S: -3.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7