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

• ChemBase编号: 465082
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C14H18N4O2/c1-9-6-5-7-12(10(9)2)15-14(19)18(4)8-13-17-16-11(3)20-13/h5-7H,8H2,1-4H3,(H,15,19)
• InChIKey: PMUDGDOQEJFVCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2537495
• LogD (pH = 7.4): 1.2537494
• Log P: 1.2537496
• 摩尔折射率: 78.7794 cm^3
• 极化性: 28.208124 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: 1.59
• LOG S: -2.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3