(2S)-2-(methylamino)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pentan-1-one

• ChemBase编号: 690678
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](NC)CCC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC[C@@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)NC
• InChI: InChI=1S/C19H22F3N3O2/c1-3-4-15(23-2)18(26)25-10-9-16-14(11-25)17(24-27-16)12-5-7-13(8-6-12)19(20,21)22/h5-8,15,23H,3-4,9-11H2,1-2H3/t15-/m0/s1
• InChIKey: OCBWBDIIADPBKQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methylamino)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pentan-1-one
• IUPAC传统名: (2S)-2-(methylamino)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pentan-1-one
• 别名: (2S)-N-methyl-1-oxo-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pentan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11044132
• LogD (pH = 7.4): 1.5028856
• Log P: 3.1925006
• 摩尔折射率: 96.1025 cm^3
• 极化性: 36.84601 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.55
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5