3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 608737
• 分子式: C11H12ClF3N2O3
• 平均质量: 312.6727896
• 单一同位素质量: 312.04885459
• SMILES: C(C1CN(C(=O)CCc2cc(no2)Cl)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCc1onc(c1)Cl
• InChI: InChI=1S/C11H12ClF3N2O3/c12-9-5-7(20-16-9)1-2-10(18)17-3-4-19-8(6-17)11(13,14)15/h5,8H,1-4,6H2
• InChIKey: RVVBRXJHRPGCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(3-chloroisoxazol-5-yl)propanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4451959
• LogD (pH = 7.4): 1.445196
• Log P: 1.445196
• 摩尔折射率: 65.1166 cm^3
• 极化性: 23.955532 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4