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

• ChemBase编号: 556217
• 分子式: C16H31N7O2
• 平均质量: 353.46304
• 单一同位素质量: 353.25392327
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN1CCOCC1)CCN(CC)CC
• InChI: InChI=1S/C16H31N7O2/c1-4-20(5-2)7-8-22(6-3)16(24)14-23-15(17-18-19-23)13-21-9-11-25-12-10-21/h4-14H2,1-3H3
• InChIKey: FVAOJRPHFGYNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.8661296
• LogD (pH = 7.4): -2.264098
• Log P: -0.6437643
• 摩尔折射率: 110.4439 cm^3
• 极化性: 37.27557 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.05
• LOG S: 2.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6