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

• ChemBase编号: 522926
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1n[nH]c(n1)CCNC(=O)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCCc1nnn[nH]1
• InChI: InChI=1S/C15H15N5O2/c1-10-5-6-13(22-10)11-3-2-4-12(9-11)15(21)16-8-7-14-17-19-20-18-14/h2-6,9H,7-8H2,1H3,(H,16,21)(H,17,18,19,20)
• InChIKey: HQYTVHAEIBWCBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.24066357
• LogD (pH = 7.4): -0.3490384
• Log P: 1.2450377
• 摩尔折射率: 83.6095 cm^3
• 极化性: 31.087786 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.4177175
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.26
• LOG S: -4.14
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5