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

• ChemBase编号: 619123
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(nonc1C)OCCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N7O3/c1-10-15(23-26-22-10)25-8-7-17-16(24)19-13-5-3-12(4-6-13)9-14-18-11(2)20-21-14/h3-6H,7-9H2,1-2H3,(H2,17,19,24)(H,18,20,21)
• InChIKey: NLKODXNMHUQVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241819
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.058466572
• LogD (pH = 7.4): 0.06126502
• Log P: 0.0613569
• 摩尔折射率: 97.0965 cm^3
• 极化性: 34.5126 Å^3
• 极化表面积: 130.85 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: 7
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 130.85 Å^2
• 可自由旋转的化学键: 7