2-(4-propanoylphenoxy)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 707252
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(nnn[nH]1)C(NC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H17N5O3/c1-3-12(20)10-4-6-11(7-5-10)22-8-13(21)15-9(2)14-16-18-19-17-14/h4-7,9H,3,8H2,1-2H3,(H,15,21)(H,16,17,18,19)
• InChIKey: QLCJTNNNLYKXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• 别名: 2-(4-propionylphenoxy)-N-[1-(1H-tetrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.046282
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64890003
• LogD (pH = 7.4): -1.0134751
• Log P: 0.5906683
• 摩尔折射率: 81.0485 cm^3
• 极化性: 29.889835 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.75
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 7