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

• ChemBase编号: 728871
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1n[nH]c(n1)CCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H19N5O3/c1-2-13(21)11-5-7-12(8-6-11)23-10-15(22)16-9-3-4-14-17-19-20-18-14/h5-8H,2-4,9-10H2,1H3,(H,16,22)(H,17,18,19,20)
• InChIKey: MKTYDLCTHAHIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43821892
• LogD (pH = 7.4): -1.0454074
• Log P: 0.54757804
• 摩尔折射率: 86.009 cm^3
• 极化性: 31.720148 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.9
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 9