1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 610435
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H18N6O3/c23-15(17-10-14-20-19-13-5-2-6-22(13)14)18-11-3-1-4-12(9-11)21-7-8-25-16(21)24/h1,3-4,9H,2,5-8,10H2,(H2,17,18,23)
• InChIKey: LYNVHVDCCZFXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.22118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.057282675
• LogD (pH = 7.4): -0.056914337
• Log P: -0.05690901
• 摩尔折射率: 91.4712 cm^3
• 极化性: 33.29546 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.16
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4