3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase编号: 489472
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H17N5O2/c1-9(2)8-21-12-6-4-5-11(7-12)14(20)15-10(3)13-16-18-19-17-13/h4-7,10H,1,8H2,2-3H3,(H,15,20)(H,16,17,18,19)
• InChIKey: OBQUNTVCBLNVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24700241
• LogD (pH = 7.4): -0.11744764
• Log P: 1.4866956
• 摩尔折射率: 80.6351 cm^3
• 极化性: 29.333986 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: 1.27
• LOG S: -2.38
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6