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

• ChemBase编号: 756216
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c(n2nnnc2)ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N(Cc1noc(n1)C1CCC1)C)n1cnnn1
• InChI: InChI=1S/C17H20N8O2/c1-11-6-7-14(25-10-18-22-23-25)13(8-11)19-17(26)24(2)9-15-20-16(27-21-15)12-4-3-5-12/h6-8,10,12H,3-5,9H2,1-2H3,(H,19,26)
• InChIKey: HZBLMZDQYFYDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3291678
• LogD (pH = 7.4): 2.3291628
• Log P: 2.329168
• 摩尔折射率: 102.5475 cm^3
• 极化性: 36.61694 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.69
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5