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

• ChemBase编号: 556734
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H24N8O2/c1-2-13(9-22-4-3-16-12-22)17-15(24)11-23-14(18-19-20-23)10-21-5-7-25-8-6-21/h3-4,12-13H,2,5-11H2,1H3,(H,17,24)
• InChIKey: NIUTZQWNCSUJMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798653
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6568979
• LogD (pH = 7.4): -1.1777718
• Log P: -1.1104845
• 摩尔折射率: 104.1656 cm^3
• 极化性: 34.841652 Å^3
• 极化表面积: 102.99 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: -1.13
• LOG S: -2.08
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8