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

• ChemBase编号: 729287
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(nnnc1)c1c(NC(=O)N(Cc2nnc(o2)CC)CC)cc(cc1)C
• Canonical SMILES: CCN(C(=O)Nc1cc(C)ccc1n1cnnn1)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H20N8O2/c1-4-14-19-20-15(26-14)9-23(5-2)16(25)18-12-8-11(3)6-7-13(12)24-10-17-21-22-24/h6-8,10H,4-5,9H2,1-3H3,(H,18,25)
• InChIKey: ITRPXCTUQGAEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.279265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8350962
• LogD (pH = 7.4): 0.8350909
• Log P: 0.83509636
• 摩尔折射率: 100.0486 cm^3
• 极化性: 35.500946 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: 1.07
• LOG S: -2.71
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6