2-[ethyl(methyl)amino]-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 829672
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c12c(noc2CCN(C(=O)C(N(CC)C)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-4-24(3)12(2)18(26)25-10-9-16-15(11-25)17(23-27-16)13-5-7-14(8-6-13)19(20,21)22/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: XEYIZQISIKSZPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4295015
• LogD (pH = 7.4): 2.2000096
• Log P: 2.9652653
• 摩尔折射率: 97.0208 cm^3
• 极化性: 36.84601 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.97
• LOG S: -4.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4