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

• ChemBase编号: 855868
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2nc(no2)C)CC)c(c(c1)C)C
• Canonical SMILES: CCN(C(=O)Nc1cc(cc(c1C)C)n1cnnn1)Cc1onc(n1)C
• InChI: InChI=1S/C16H20N8O2/c1-5-23(8-15-18-12(4)20-26-15)16(25)19-14-7-13(6-10(2)11(14)3)24-9-17-21-22-24/h6-7,9H,5,8H2,1-4H3,(H,19,25)
• InChIKey: INAIMLLRLDBUJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.241246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0433226
• LogD (pH = 7.4): 2.043322
• Log P: 2.0433228
• 摩尔折射率: 100.3371 cm^3
• 极化性: 35.424046 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 5