N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 353473
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2cc(on2)c2occc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H16N6O3/c1-12-20-22-23-24(12)15-6-4-13(5-7-15)9-18(25)19-11-14-10-17(27-21-14)16-3-2-8-26-16/h2-8,10H,9,11H2,1H3,(H,19,25)
• InChIKey: FOCGAXDXDTWDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.351041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98617977
• LogD (pH = 7.4): 0.9861797
• Log P: 0.9861802
• 摩尔折射率: 98.3971 cm^3
• 极化性: 37.575893 Å^3
• 极化表面积: 111.87 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 6