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

• ChemBase编号: 832325
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1CN(C(=O)Nc1ccc(cc1)C)CC)C1CC1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O2/c1-3-20(10-14-18-15(22-19-14)12-6-7-12)16(21)17-13-8-4-11(2)5-9-13/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,17,21)
• InChIKey: ASCBDZXLJCIQJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2934458
• LogD (pH = 7.4): 3.2934456
• Log P: 3.2934458
• 摩尔折射率: 85.7602 cm^3
• 极化性: 31.231756 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.79
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5