N-(2,4-difluorophenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 350277
• 分子式: C15H15F2N5O3
• 平均质量: 351.3081064
• 单一同位素质量: 351.11429581
• SMILES: c1(C(=O)N2C(CC(=O)Nc3c(cc(cc3)F)F)COCC2)ncn[nH]1
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)CC1COCCN1C(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H15F2N5O3/c16-9-1-2-12(11(17)5-9)20-13(23)6-10-7-25-4-3-22(10)15(24)14-18-8-19-21-14/h1-2,5,8,10H,3-4,6-7H2,(H,20,23)(H,18,19,21)
• InChIKey: HJSFDOLZLMBYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(2,4-difluorophenyl)-2-[4-(2H-1,2,4-triazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(2,4-difluorophenyl)-2-[4-(1H-1,2,4-triazol-5-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 6.1569486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45827556
• LogD (pH = 7.4): -0.57008994
• Log P: 0.5424159
• 摩尔折射率: 85.5073 cm^3
• 极化性: 30.56693 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4