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

• ChemBase编号: 559943
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(Cc2nc(no2)CCOC)C)ccc1
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1cccc(c1)c1nnn(n1)C)C
• InChI: InChI=1S/C16H20N8O3/c1-23(10-14-18-13(21-27-14)7-8-26-3)16(25)17-12-6-4-5-11(9-12)15-19-22-24(2)20-15/h4-6,9H,7-8,10H2,1-3H3,(H,17,25)
• InChIKey: RKYFJPVSOZFWIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.059107
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.909818
• LogD (pH = 7.4): 1.9098171
• Log P: 1.909818
• 摩尔折射率: 122.3022 cm^3
• 极化性: 36.23217 Å^3
• 极化表面积: 124.09 Å^2