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

• ChemBase编号: 694295
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2nnc(o2)CC)CC)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N(Cc2nnc(o2)CC)CC)cc(c1)n1cnnn1
• InChI: InChI=1S/C16H20N8O3/c1-4-14-19-20-15(27-14)9-23(5-2)16(25)18-11-6-12(8-13(7-11)26-3)24-10-17-21-22-24/h6-8,10H,4-5,9H2,1-3H3,(H,18,25)
• InChIKey: QUMLQEHBPDOCEI-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-[3-methoxy-5-(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-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.764658
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16400357
• LogD (pH = 7.4): 0.1640019
• Log P: 0.16400369
• 摩尔折射率: 101.4706 cm^3
• 极化性: 36.294 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 7