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

• ChemBase编号: 521535
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: n1c(noc1CN1[C@H](C(=O)OC)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-24-15(23)12-3-2-8-22(12)9-13-20-14(21-25-13)10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,2-3,8-9H2,1H3/t12-/m0/s1
• InChIKey: YTOHCEGGISMTEN-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.008603
• LogD (pH = 7.4): 3.2806647
• Log P: 3.285515
• 摩尔折射率: 94.0686 cm^3
• 极化性: 31.366966 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.24
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4