3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea

• ChemBase编号: 421289
• 分子式: C14H14FN5O3S
• 平均质量: 351.3560632
• 单一同位素质量: 351.08013855
• SMILES: c1(sc(nn1)NC(=O)NCCN1C(=O)OCC1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1F)NCCN1CCOC1=O
• InChI: InChI=1S/C14H14FN5O3S/c15-10-4-2-1-3-9(10)11-18-19-13(24-11)17-12(21)16-5-6-20-7-8-23-14(20)22/h1-4H,5-8H2,(H2,16,17,19,21)
• InChIKey: MLTIZXZISCZBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea
• IUPAC传统名: 3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea
• 别名: N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.294686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4211533
• LogD (pH = 7.4): 1.4206345
• Log P: 1.42116
• 摩尔折射率: 96.5618 cm^3
• 极化性: 31.97253 Å^3
• 极化表面积: 96.45 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: 2.0
• LOG S: -3.47
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5