2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 425369
• 分子式: C15H19FN6O2
• 平均质量: 334.3487632
• 单一同位素质量: 334.1553521
• SMILES: n1(c(nnn1)N)CC(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cn1nnnc1N)CC1CCCO1
• InChI: InChI=1S/C15H19FN6O2/c16-12-5-3-11(4-6-12)8-21(9-13-2-1-7-24-13)14(23)10-22-15(17)18-19-20-22/h3-6,13H,1-2,7-10H2,(H2,17,18,20)
• InChIKey: JIHSLSZJECTUOM-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-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6121921
• LogD (pH = 7.4): 0.61219263
• Log P: 0.6121927
• 摩尔折射率: 98.4922 cm^3
• 极化性: 31.820251 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.99
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 6