4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 634548
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C15H15F3N4O2/c16-15(17,18)12-4-2-1-3-11(12)9-22-10-13(19-20-22)14(23)21-5-7-24-8-6-21/h1-4,10H,5-9H2
• InChIKey: SPANQHIFMXSRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0878937
• LogD (pH = 7.4): 2.087894
• Log P: 2.087894
• 摩尔折射率: 91.479 cm^3
• 极化性: 29.074865 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.21
• LOG S: -3.46
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3