2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 523271
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(c(nnn1)N)CC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(Cn1nnnc1N)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C15H20N6O/c1-10(17-14(22)9-21-15(16)18-19-20-21)12-7-6-11-4-2-3-5-13(11)8-12/h6-8,10H,2-5,9H2,1H3,(H,17,22)(H2,16,18,20)
• InChIKey: YYDDBKDDOBCWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.841758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6960543
• LogD (pH = 7.4): 1.6960547
• Log P: 1.6960548
• 摩尔折射率: 97.0254 cm^3
• 极化性: 31.196592 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.66
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4