ethyl 2-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)morpholin-3-yl]acetate

• ChemBase编号: 380743
• 分子式: C18H20F3N3O4
• 平均质量: 399.3643096
• 单一同位素质量: 399.1405908
• SMILES: n1c(noc1CN1C(CC(=O)OCC)COCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O4/c1-2-27-16(25)9-14-11-26-8-7-24(14)10-15-22-17(23-28-15)12-3-5-13(6-4-12)18(19,20)21/h3-6,14H,2,7-11H2,1H3
• InChIKey: KAQJBIQDFCBFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)morpholin-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)morpholin-3-yl]acetate
• 别名: ethyl [4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3-morpholinyl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8835056
• LogD (pH = 7.4): 3.0419679
• Log P: 3.0444133
• 摩尔折射率: 104.975 cm^3
• 极化性: 35.755215 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.77
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5