2-[4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 714558
• 分子式: C16H20F3N3O4
• 平均质量: 375.3429096
• 单一同位素质量: 375.1405908
• SMILES: C(=O)(N1C(CC(=O)NCC(F)(F)F)COCC1)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCOCC1CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O4/c1-2-21-4-3-11(7-14(21)24)15(25)22-5-6-26-9-12(22)8-13(23)20-10-16(17,18)19/h3-4,7,12H,2,5-6,8-10H2,1H3,(H,20,23)
• InChIKey: RFCZZTBVBFXCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-[4-(1-ethyl-2-oxopyridine-4-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-{4-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-3-morpholinyl}-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.798218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3991186
• LogD (pH = 7.4): -0.400633
• Log P: -0.39909834
• 摩尔折射率: 87.0031 cm^3
• 极化性: 32.118652 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.47
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5