2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

• ChemBase编号: 576296
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1(c(nnn1)N)CC(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(Cn1nnnc1N)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C14H15N7O/c1-9-4-5-12-10(3-2-6-16-12)11(9)7-17-13(22)8-21-14(15)18-19-20-21/h2-6H,7-8H2,1H3,(H,17,22)(H2,15,18,20)
• InChIKey: AVMRLLVUOOHFHZ-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-[(6-methylquinolin-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.776757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4706276
• LogD (pH = 7.4): 0.49794096
• Log P: 0.49830168
• 摩尔折射率: 94.0869 cm^3
• 极化性: 31.230083 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.49
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4