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

• ChemBase编号: 682040
• 分子式: C13H15ClN4O2
• 平均质量: 294.7368
• 单一同位素质量: 294.08835342
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)NC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C13H15ClN4O2/c1-8-4-5-11(10(14)6-8)15-13(19)18(3)7-12-17-16-9(2)20-12/h4-6H,7H2,1-3H3,(H,15,19)
• InChIKey: CRNYXQUFGMQXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.244836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3443727
• LogD (pH = 7.4): 1.344367
• Log P: 1.3443729
• 摩尔折射率: 78.543 cm^3
• 极化性: 28.38464 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 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: -2.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3