4-fluoro-N-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase编号: 832195
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: n1nn(cc1C1COCC1)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C15H17FN4O2/c16-13-3-1-11(2-4-13)15(21)17-6-7-20-9-14(18-19-20)12-5-8-22-10-12/h1-4,9,12H,5-8,10H2,(H,17,21)
• InChIKey: XJZLOQWMECEOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}benzamide
• 别名: 4-fluoro-N-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.744589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3026804
• LogD (pH = 7.4): 1.302684
• Log P: 1.302684
• 摩尔折射率: 90.1861 cm^3
• 极化性: 29.375671 Å^3
• 极化表面积: 69.04 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: 1.0
• LOG S: -2.27
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5