3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 439060
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: n1c(noc1CCNC(=O)Nc1ccc(n2nnnc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H18N8O2/c1-10(2)14-19-13(25-20-14)7-8-16-15(24)18-11-3-5-12(6-4-11)23-9-17-21-22-23/h3-6,9-10H,7-8H2,1-2H3,(H2,16,18,24)
• InChIKey: SHCLUDFGUWMQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.564563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8347497
• LogD (pH = 7.4): 1.8347497
• Log P: 1.8347497
• 摩尔折射率: 94.5102 cm^3
• 极化性: 33.742233 Å^3
• 极化表面积: 123.65 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: 2
• Log P: 0.72
• LOG S: -2.31
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 6