N-tert-butyl-2-methyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)acetamido]benzamide

• ChemBase编号: 666720
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1n[nH]c(n1)CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Cc1nnn[nH]1)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C15H20N6O2/c1-9-10(14(23)17-15(2,3)4)6-5-7-11(9)16-13(22)8-12-18-20-21-19-12/h5-7H,8H2,1-4H3,(H,16,22)(H,17,23)(H,18,19,20,21)
• InChIKey: PVXVFUUCCJSWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)acetamido]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-[2-(1H-1,2,3,4-tetrazol-5-yl)acetamido]benzamide
• 别名: N-(tert-butyl)-2-methyl-3-[(1H-tetrazol-5-ylacetyl)amino]benzamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.2793201
• Log P: 1.3203281
• 摩尔折射率: 90.2026 cm^3
• 极化性: 31.886736 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.2502213
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20349093

Provided by Chembridge

• Log P: -0.79
• LOG S: -2.15
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3