2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 535699
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(nnnc1C)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C15H20N6O/c1-12-17-18-19-21(12)11-15(22)16-8-10-20-9-4-6-13-5-2-3-7-14(13)20/h2-3,5,7H,4,6,8-11H2,1H3,(H,16,22)
• InChIKey: PUTAFDZZUYNOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.202113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71783674
• LogD (pH = 7.4): 0.76409227
• Log P: 0.7647151
• 摩尔折射率: 97.207 cm^3
• 极化性: 31.20637 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5