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

• ChemBase编号: 454668
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c1-11-14(10-23-8-4-7-15(23)17(24)25-2)22-16(26-11)12-5-3-6-13(9-12)18(19,20)21/h3,5-6,9,15H,4,7-8,10H2,1-2H3/t15-/m0/s1
• InChIKey: HJKGRQPEPFBIJE-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7305422
• LogD (pH = 7.4): 3.268038
• Log P: 3.281817
• 摩尔折射率: 99.1529 cm^3
• 极化性: 33.90644 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.14
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4