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

• ChemBase编号: 447004
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H22N6O2S/c1-12(9-13-3-2-8-24-13)16-15(22)11-21-14(17-18-19-21)10-20-4-6-23-7-5-20/h2-3,8,12H,4-7,9-11H2,1H3,(H,16,22)
• InChIKey: VKDALLYUGGFTLZ-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-[1-(thiophen-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
• 别名: N-[1-methyl-2-(2-thienyl)ethyl]-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.875319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37113324
• LogD (pH = 7.4): 0.3858905
• Log P: 0.38608196
• 摩尔折射率: 104.069 cm^3
• 极化性: 34.8353 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7