N-(3-fluorophenyl)-2-{4-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 652512
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: N1(C(=O)Cn2ccc(=O)cc2)C(CC(=O)Nc2cc(F)ccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1ccc(=O)cc1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O4/c20-14-2-1-3-15(10-14)21-18(25)11-16-13-27-9-8-23(16)19(26)12-22-6-4-17(24)5-7-22/h1-7,10,16H,8-9,11-13H2,(H,21,25)
• InChIKey: BBRWOGSTMRNENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-2-{4-[2-(4-oxo-1,4-dihydropyridin-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(3-fluorophenyl)-2-{4-[2-(4-oxopyridin-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-(3-fluorophenyl)-2-{4-[(4-oxo-1(4H)-pyridinyl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.576984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9084589
• LogD (pH = 7.4): 0.90845865
• Log P: 0.9084589
• 摩尔折射率: 98.6337 cm^3
• 极化性: 36.39327 Å^3
• 极化表面积: 78.95 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: 0.96
• LOG S: -2.74
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5