N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 518029
• 分子式: C17H15ClFN5O
• 平均质量: 359.7853032
• 单一同位素质量: 359.09491603
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2c(F)cccc2Cl)CC)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1c1[nH]nnn1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H15ClFN5O/c1-2-24(10-13-14(18)8-5-9-15(13)19)17(25)12-7-4-3-6-11(12)16-20-22-23-21-16/h3-9H,2,10H2,1H3,(H,20,21,22,23)
• InChIKey: JCUFOTDPVKXVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1331673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1903355
• LogD (pH = 7.4): 1.7773521
• Log P: 3.379826
• 摩尔折射率: 106.6744 cm^3
• 极化性: 35.20594 Å^3
• 极化表面积: 74.77 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: 1.82
• LOG S: -3.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5