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

• ChemBase编号: 760970
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C16H26N6O2/c23-16(17-7-6-14-4-2-1-3-5-14)13-22-15(18-19-20-22)12-21-8-10-24-11-9-21/h4H,1-3,5-13H2,(H,17,23)
• InChIKey: YCTVIFLOXGQYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.211846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10386123
• LogD (pH = 7.4): 0.11861852
• Log P: 0.11880995
• 摩尔折射率: 104.5553 cm^3
• 极化性: 34.78161 Å^3

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.61