5-methyl-2-phenyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 499953
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H15N5O2/c1-9-8-12(13(22-9)11-6-4-3-5-7-11)15(21)16-10(2)14-17-19-20-18-14/h3-8,10H,1-2H3,(H,16,21)(H,17,18,19,20)
• InChIKey: LSLKPUKNOWMHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]furan-3-carboxamide
• 别名: 5-methyl-2-phenyl-N-[1-(1H-tetrazol-5-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 4.0460567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33709577
• LogD (pH = 7.4): -0.02735413
• Log P: 1.5767891
• 摩尔折射率: 83.404 cm^3
• 极化性: 31.095709 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.12
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4