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

• ChemBase编号: 615677
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Nc1c(c(OC)ccc1)Cl)C
• Canonical SMILES: COc1cccc(c1Cl)NC(=O)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C16H21ClN4O3/c1-10(2)8-14-19-13(20-24-14)9-21(3)16(22)18-11-6-5-7-12(23-4)15(11)17/h5-7,10H,8-9H2,1-4H3,(H,18,22)
• InChIKey: CPIYODNXVOFIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4739013
• LogD (pH = 7.4): 3.4738874
• Log P: 3.4739015
• 摩尔折射率: 93.6157 cm^3
• 极化性: 34.681595 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6