N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 536084
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(c2cc(c(cc2)OCC)F)C)cccc1
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C18H18FN5O2/c1-3-26-16-9-8-12(10-15(16)19)11(2)20-18(25)14-7-5-4-6-13(14)17-21-23-24-22-17/h4-11H,3H2,1-2H3,(H,20,25)(H,21,22,23,24)
• InChIKey: FUFGXHVFXKZJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.134026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6220306
• LogD (pH = 7.4): 1.2085532
• Log P: 2.811009
• 摩尔折射率: 107.8549 cm^3
• 极化性: 35.827644 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6