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

• ChemBase编号: 693002
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C23H23F3N4O2/c1-15-20(29-22(32-15)17-2-4-18(5-3-17)23(24,25)26)14-30(12-16-8-10-27-11-9-16)13-19-6-7-21(31)28-19/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,28,31)/t19-/m0/s1
• InChIKey: WYMAQXRSFLBIRQ-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.817589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6580018
• LogD (pH = 7.4): 2.781454
• Log P: 2.8556194
• 摩尔折射率: 123.4277 cm^3
• 极化性: 42.952473 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.29