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

• ChemBase编号: 314527
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: n1c(onc1C)CN(C(=O)Nc1c(cc(c(c1)C)Cl)OC)C
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N(Cc1onc(n1)C)C)C
• InChI: InChI=1S/C14H17ClN4O3/c1-8-5-11(12(21-4)6-10(8)15)17-14(20)19(3)7-13-16-9(2)18-22-13/h5-6H,7H2,1-4H3,(H,17,20)
• InChIKey: IXJZTKMMSBBPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5965683
• LogD (pH = 7.4): 2.5965533
• Log P: 2.5965686
• 摩尔折射率: 84.8804 cm^3
• 极化性: 30.92549 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4