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

• ChemBase编号: 553872
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)Cl)Cc1ccncc1
• InChI: InChI=1S/C22H23ClN4O2/c1-15-20(26-22(29-15)17-2-4-18(23)5-3-17)14-27(12-16-8-10-24-11-9-16)13-19-6-7-21(28)25-19/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,25,28)/t19-/m0/s1
• InChIKey: GTHMVYPPTLYONK-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3840411
• LogD (pH = 7.4): 2.507624
• Log P: 2.5818157
• 摩尔折射率: 122.2588 cm^3
• 极化性: 43.803547 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: -2.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7