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

• ChemBase编号: 626650
• 分子式: C15H18N8O3
• 平均质量: 358.35522
• 单一同位素质量: 358.15018648
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCCOc2nonc2C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H18N8O3/c1-3-23-19-13(18-22-23)11-5-4-6-12(9-11)17-15(24)16-7-8-25-14-10(2)20-26-21-14/h4-6,9H,3,7-8H2,1-2H3,(H2,16,17,24)
• InChIKey: AYAMSTDGVAZHNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2274
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0053868
• LogD (pH = 7.4): 2.005386
• Log P: 2.0053868
• 摩尔折射率: 117.649 cm^3
• 极化性: 34.400574 Å^3
• 极化表面积: 132.88 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: 8
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 7