3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methylurea

• ChemBase编号: 414030
• 分子式: C17H20N8O3
• 平均质量: 384.3925
• 单一同位素质量: 384.16583654
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(n2nnnc2)cc(c1)OC)C
• Canonical SMILES: COc1cc(NC(=O)N(Cc2noc(n2)C2CCC2)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H20N8O3/c1-24(9-15-20-16(28-21-15)11-4-3-5-11)17(26)19-12-6-13(8-14(7-12)27-2)25-10-18-22-23-25/h6-8,10-11H,3-5,9H2,1-2H3,(H,19,26)
• InChIKey: OJLBLFYMWJJCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-methylurea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-methylurea
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.786589
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6332769
• LogD (pH = 7.4): 1.6332753
• Log P: 1.633277
• 摩尔折射率: 103.9695 cm^3
• 极化性: 37.410053 Å^3
• 极化表面积: 124.09 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: 8
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.76
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 6