3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 314969
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(N2C(=O)OCC2)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1)N1CCOC1=O)C
• InChI: InChI=1S/C18H24N6O3/c1-12(2)9-15(16-19-11-20-23(16)3)22-17(25)21-13-5-4-6-14(10-13)24-7-8-27-18(24)26/h4-6,10-12,15H,7-9H2,1-3H3,(H2,21,22,25)
• InChIKey: VOHTZPDXUDFNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.2004175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0124428
• LogD (pH = 7.4): 2.0124826
• Log P: 2.0124838
• 摩尔折射率: 112.3125 cm^3
• 极化性: 37.733074 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.77
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6