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

• ChemBase编号: 381046
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(noc1C)CN(C(=O)Nc1c(c(ccc1)C)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C14H18N4O2/c1-9-6-5-7-12(10(9)2)16-14(19)18(4)8-13-15-11(3)20-17-13/h5-7H,8H2,1-4H3,(H,16,19)
• InChIKey: DWSIUPOOABZQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5856085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7282715
• LogD (pH = 7.4): 2.7282712
• Log P: 2.7282715
• 摩尔折射率: 78.6536 cm^3
• 极化性: 28.208118 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