(2S)-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 567337
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-10-13(9-23-8-2-3-14(23)15(21)24)22-16(25-10)11-4-6-12(7-5-11)17(18,19)20/h4-7,14H,2-3,8-9H2,1H3,(H2,21,24)/t14-/m0/s1
• InChIKey: IGYSWBQLQQZEMA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)pyrrolidine-2-carboxamide
• 别名: 1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.527637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2045652
• LogD (pH = 7.4): 2.2661495
• Log P: 2.3289804
• 摩尔折射率: 96.206 cm^3
• 极化性: 32.497692 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.05
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4