1-(3-chloro-4-methylphenyl)-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 790583
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1ccc(c(c1)Cl)C)C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-10(2)7-15-19-14(20-23-15)9-21(4)16(22)18-12-6-5-11(3)13(17)8-12/h5-6,8,10H,7,9H2,1-4H3,(H,18,22)
• InChIKey: VCESJIKRZVOCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-3-methyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N'-(3-chloro-4-methylphenyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.455553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1697927
• LogD (pH = 7.4): 4.169792
• Log P: 4.1697927
• 摩尔折射率: 92.1937 cm^3
• 极化性: 33.858326 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: 3.57
• LOG S: -4.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5