4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 743605
• 分子式: C14H13F3N4O2
• 平均质量: 326.2738296
• 单一同位素质量: 326.09906034
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)11-7-21(5-6-23-11)13(22)10-4-2-1-3-9(10)12-18-8-19-20-12/h1-4,8,11H,5-7H2,(H,18,19,20)
• InChIKey: BBIQKPCTDYRRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 8.823135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.92698
• LogD (pH = 7.4): 1.9114335
• Log P: 1.9272214
• 摩尔折射率: 87.3972 cm^3
• 极化性: 27.958004 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3