N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,4-trifluorobenzamide

• ChemBase编号: 504402
• 分子式: C15H11F3N4O
• 平均质量: 320.2692496
• 单一同位素质量: 320.08849565
• SMILES: n1nc2c(n1CCNC(=O)c1c(c(c(cc1)F)F)F)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1F)F)F)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H11F3N4O/c16-10-6-5-9(13(17)14(10)18)15(23)19-7-8-22-12-4-2-1-3-11(12)20-21-22/h1-6H,7-8H2,(H,19,23)
• InChIKey: QQUAKCPSJMBVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,4-trifluorobenzamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2,3,4-trifluorobenzamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,4-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.570161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7290971
• LogD (pH = 7.4): 2.7290986
• Log P: 2.7291012
• 摩尔折射率: 87.9874 cm^3
• 极化性: 29.00913 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4