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

• ChemBase编号: 580982
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NC(c2nc(no2)CCOC)C)cc1
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1ccc(cc1)n1nnnc1C)C
• InChI: InChI=1S/C16H20N8O3/c1-10(15-19-14(21-27-15)8-9-26-3)17-16(25)18-12-4-6-13(7-5-12)24-11(2)20-22-23-24/h4-7,10H,8-9H2,1-3H3,(H2,17,18,25)
• InChIKey: ULYDCXMDIRRCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.52

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.448272
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1819103
• LogD (pH = 7.4): 1.1819105
• Log P: 1.1819106
• 摩尔折射率: 100.6968 cm^3
• 极化性: 36.230343 Å^3
• 极化表面积: 132.88 Å^2