1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-(5-propyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 515089
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)Nc1[nH]c(nn1)CCC)C
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-7-12-18-15(21-20-12)19-16(24)23(2)10-13-17-14(25-22-13)11-8-5-4-6-9-11/h4-6,8-9H,3,7,10H2,1-2H3,(H2,18,19,20,21,24)
• InChIKey: CBLQNEODQGXHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.667375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2988503
• LogD (pH = 7.4): 2.279347
• Log P: 2.2994213
• 摩尔折射率: 105.545 cm^3
• 极化性: 34.599968 Å^3
• 极化表面积: 112.83 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6