N-[(2,4-difluorophenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 584461
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1c(cc(cc1)F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O2/c19-15-4-3-13(16(20)10-15)12-22-18(24)17(14-2-1-5-21-11-14)23-6-8-25-9-7-23/h1-5,10-11,17H,6-9,12H2,(H,22,24)
• InChIKey: FEWYQXJCDMEPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2,4-difluorobenzyl)-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.562034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5141711
• LogD (pH = 7.4): 1.5939076
• Log P: 1.5950197
• 摩尔折射率: 89.1125 cm^3
• 极化性: 33.99343 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5