4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 588448
• 分子式: C13H12F3N5O2
• 平均质量: 327.2618896
• 单一同位素质量: 327.09430931
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N5O2/c14-13(15,16)10-7-21(5-6-23-10)12(22)9-4-2-1-3-8(9)11-17-19-20-18-11/h1-4,10H,5-7H2,(H,17,18,19,20)
• InChIKey: OPCXVDGUYISWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(1H-tetrazol-5-yl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 4.13319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15868431
• LogD (pH = 7.4): -0.2543123
• Log P: 1.3481612
• 摩尔折射率: 86.4868 cm^3
• 极化性: 27.187973 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.79
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3