N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 545618
• 分子式: C14H18F4N4O3
• 平均质量: 366.3113328
• 单一同位素质量: 366.13150334
• SMILES: C(C(F)F)(F)(F)COCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: FC(C(COCC(=O)NCc1ncnc(c1)N1CCOCC1)(F)F)F
• InChI: InChI=1S/C14H18F4N4O3/c15-13(16)14(17,18)8-25-7-12(23)19-6-10-5-11(21-9-20-10)22-1-3-24-4-2-22/h5,9,13H,1-4,6-8H2,(H,19,23)
• InChIKey: GZQNRDJFBSJGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.1503935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5276984
• LogD (pH = 7.4): 0.5522874
• Log P: 0.55268025
• 摩尔折射率: 79.6157 cm^3
• 极化性: 29.393705 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.72
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7