2-[4-(5-chloropyridine-2-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 616579
• 分子式: C14H15ClF3N3O3
• 平均质量: 365.7354096
• 单一同位素质量: 365.0754037
• SMILES: N1(C(=O)c2ncc(cc2)Cl)C(CC(=O)NCC(F)(F)F)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc(cn1)Cl)NCC(F)(F)F
• InChI: InChI=1S/C14H15ClF3N3O3/c15-9-1-2-11(19-6-9)13(23)21-3-4-24-7-10(21)5-12(22)20-8-14(16,17)18/h1-2,6,10H,3-5,7-8H2,(H,20,22)
• InChIKey: QEIJFKHVMMPRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloropyridine-2-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-[4-(5-chloropyridine-2-carbonyl)morpholin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-{4-[(5-chloro-2-pyridinyl)carbonyl]-3-morpholinyl}-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.959729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9714195
• LogD (pH = 7.4): 0.961109
• Log P: 0.97155315
• 摩尔折射率: 78.9034 cm^3
• 极化性: 29.721859 Å^3
• 极化表面积: 71.53 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: 0.25
• LOG S: -3.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4