1-(2,6-diethylphenyl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 696357
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1nc(oc1CNC(=O)Nc1c(cccc1CC)CC)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1c(CC)cccc1CC
• InChI: InChI=1S/C16H22N4O2/c1-4-11-8-7-9-12(5-2)15(11)18-16(21)17-10-14-20-19-13(6-3)22-14/h7-9H,4-6,10H2,1-3H3,(H2,17,18,21)
• InChIKey: HCBCLTNQYVCGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diethylphenyl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC传统名: 1-(2,6-diethylphenyl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• 别名: N-(2,6-diethylphenyl)-N'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.764678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6197467
• LogD (pH = 7.4): 2.6197464
• Log P: 2.6197467
• 摩尔折射率: 87.7116 cm^3
• 极化性: 31.87681 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.24
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6