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

• ChemBase编号: 582372
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)C)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)Cl)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H19ClN4O2/c1-4-13-18-19-14(22-13)9-20(5-2)15(21)17-12-7-6-11(16)8-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,17,21)
• InChIKey: SOMZQXHUKYOFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4017167
• LogD (pH = 7.4): 2.4017165
• Log P: 2.4017167
• 摩尔折射率: 87.9185 cm^3
• 极化性: 32.025208 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: 3.1
• LOG S: -4.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5