N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 502578
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(CC(F)(F)F)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1nnn(n1)C)CC(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-3-21(8-13(14,15)16)12(22)10-6-4-9(5-7-10)11-17-19-20(2)18-11/h4-7H,3,8H2,1-2H3
• InChIKey: MOKRNGWHTAQFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: N-ethyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: N-ethyl-4-(2-methyl-2H-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7340438
• LogD (pH = 7.4): 2.7340438
• Log P: 2.7340438
• 摩尔折射率: 97.7067 cm^3
• 极化性: 27.02008 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.88
• LOG S: -3.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5