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

• ChemBase编号: 842102
• 分子式: C15H17FN8O2
• 平均质量: 360.3462832
• 单一同位素质量: 360.14585004
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2nc(no2)CC)CC)c(cc1)F
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1F)n1cnnn1)Cc1onc(n1)CC
• InChI: InChI=1S/C15H17FN8O2/c1-3-13-19-14(26-20-13)8-23(4-2)15(25)18-12-7-10(5-6-11(12)16)24-9-17-21-22-24/h5-7,9H,3-4,8H2,1-2H3,(H,18,25)
• InChIKey: KVJSKXMRQIEEJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.276906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8396487
• LogD (pH = 7.4): 1.8395939
• Log P: 1.8396496
• 摩尔折射率: 95.098 cm^3
• 极化性: 33.50642 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6