2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(3-phenylpropyl)acetamide

• ChemBase编号: 356170
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCCc1ccccc1
• InChI: InChI=1S/C17H24N6O2/c24-17(18-8-4-7-15-5-2-1-3-6-15)14-23-16(19-20-21-23)13-22-9-11-25-12-10-22/h1-3,5-6H,4,7-14H2,(H,18,24)
• InChIKey: PUWKJQGPESWCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(3-phenylpropyl)acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(3-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.190696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48624548
• LogD (pH = 7.4): 0.5010028
• Log P: 0.50119424
• 摩尔折射率: 107.2509 cm^3
• 极化性: 36.121765 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8