4-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}benzamide

• ChemBase编号: 840297
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)c2ccc(OCC(=C)C)cc2)ccc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H19N5O2/c1-13(2)12-26-17-8-6-15(7-9-17)19(25)20-11-14-4-3-5-16(10-14)18-21-23-24-22-18/h3-10H,1,11-12H2,2H3,(H,20,25)(H,21,22,23,24)
• InChIKey: ALJLDZPLGMUZQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.779793
• LogD (pH = 7.4): 1.2710837
• Log P: 2.8695352
• 摩尔折射率: 111.9158 cm^3
• 极化性: 37.72551 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.36
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7