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

• ChemBase编号: 682256
• 分子式: C13H22N8O2
• 平均质量: 322.36618
• 单一同位素质量: 322.18657198
• SMILES: c1(n(nnn1)CCCC)NC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CCCCn1nnnc1NC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H22N8O2/c1-5-6-7-21-12(16-18-19-21)15-13(22)20(4)8-10-14-11(9(2)3)23-17-10/h9H,5-8H2,1-4H3,(H,15,16,19,22)
• InChIKey: UNEZQIYDXNDKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.746348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2086563
• LogD (pH = 7.4): 2.1904368
• Log P: 2.2088938
• 摩尔折射率: 98.5961 cm^3
• 极化性: 30.852255 Å^3
• 极化表面积: 114.86 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: 1
• Log P: 1.32
• LOG S: -2.67
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 7