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

• ChemBase编号: 755022
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1n[nH]c(n1)CCCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H19N5O2/c1-11(2)10-22-13-6-3-5-12(9-13)15(21)16-8-4-7-14-17-19-20-18-14/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,16,21)(H,17,18,19,20)
• InChIKey: IERJJQBDWGCDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45780835
• LogD (pH = 7.4): -0.1493801
• Log P: 1.4436053
• 摩尔折射率: 85.5956 cm^3
• 极化性: 31.169271 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.45
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8