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

• ChemBase编号: 340492
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(N2C(=O)OCC2)cccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N6O3/c26-18(20-12-17-23-21-13-25(17)14-6-2-1-3-7-14)22-15-8-4-5-9-16(15)24-10-11-28-19(24)27/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H2,20,22,26)
• InChIKey: VFRYGLVKDHKIOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.392182
• LogD (pH = 7.4): 1.3922865
• Log P: 1.3922938
• 摩尔折射率: 105.1494 cm^3
• 极化性: 38.858955 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5