2-(4-fluorophenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine

• ChemBase编号: 574904
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: n1n[nH]c(n1)CCN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)CCc1nnn[nH]1
• InChI: InChI=1S/C13H16FN5O/c14-11-3-1-10(2-4-11)12-9-19(7-8-20-12)6-5-13-15-17-18-16-13/h1-4,12H,5-9H2,(H,15,16,17,18)
• InChIKey: YAIUDJSABIVKCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6341696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59016734
• LogD (pH = 7.4): -0.45557293
• Log P: -0.5462509
• 摩尔折射率: 74.4614 cm^3
• 极化性: 27.167234 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 0.88
• LOG S: -0.97
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4