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

• ChemBase编号: 405096
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(C(=O)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C(=O)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N4O3/c1-4-19(9-14-16-11(3)22-18-14)15(21)17-13-7-5-12(6-8-13)10(2)20/h5-8H,4,9H2,1-3H3,(H,17,21)
• InChIKey: CDDHVWMCHQRUFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.822705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5498534
• LogD (pH = 7.4): 1.5498519
• Log P: 1.5498536
• 摩尔折射率: 83.7226 cm^3
• 极化性: 30.282698 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.33
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5