N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)morpholine-4-carboxamide

• ChemBase编号: 334413
• 分子式: C13H12F4N2O4
• 平均质量: 336.2389928
• 单一同位素质量: 336.07331975
• SMILES: C1(OC(Oc2c1cc(NC(=O)N1CCOCC1)cc2)(F)F)(F)F
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C13H12F4N2O4/c14-12(15)9-7-8(1-2-10(9)22-13(16,17)23-12)18-11(20)19-3-5-21-6-4-19/h1-2,7H,3-6H2,(H,18,20)
• InChIKey: DJEOHCOTLOLKKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)morpholine-4-carboxamide
• IUPAC传统名: N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)morpholine-4-carboxamide
• 别名: N-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.481682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0038269
• LogD (pH = 7.4): 3.0038266
• Log P: 3.0038269
• 摩尔折射率: 67.9714 cm^3
• 极化性: 25.677382 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.39
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 1