3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 358844
• 分子式: C14H17N7O3S
• 平均质量: 363.39488
• 单一同位素质量: 363.11135844
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H17N7O3S/c1-20-13(17-18-19-20)25-8-5-15-12(22)16-10-3-2-4-11(9-10)21-6-7-24-14(21)23/h2-4,9H,5-8H2,1H3,(H2,15,16,22)
• InChIKey: IDZGZFHWPUPJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.265066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8845978
• LogD (pH = 7.4): 0.88459724
• Log P: 0.88459784
• 摩尔折射率: 106.1289 cm^3
• 极化性: 34.512936 Å^3
• 极化表面积: 114.27 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: 6
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.08
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6