2,2-difluoro-N-[2-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethyl]acetamide

• ChemBase编号: 769651
• 分子式: C15H23F2N3O3
• 平均质量: 331.3582264
• 单一同位素质量: 331.17074805
• SMILES: n1c(occ1CN1CC(OCC1)CCNC(=O)C(F)F)C(C)C
• Canonical SMILES: O=C(C(F)F)NCCC1OCCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H23F2N3O3/c1-10(2)15-19-11(9-23-15)7-20-5-6-22-12(8-20)3-4-18-14(21)13(16)17/h9-10,12-13H,3-8H2,1-2H3,(H,18,21)
• InChIKey: DXRJXEWOPPZVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[2-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethyl]acetamide
• IUPAC传统名: 2,2-difluoro-N-(2-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]morpholin-2-yl}ethyl)acetamide
• 别名: 2,2-difluoro-N-(2-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.181367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4423242
• LogD (pH = 7.4): 0.63282
• Log P: 0.64235586
• 摩尔折射率: 79.5725 cm^3
• 极化性: 30.633547 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6