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

• ChemBase编号: 570501
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCCc2nnc(s2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H17N5O3S/c1-10-18-19-13(24-10)5-6-16-14(21)17-11-3-2-4-12(9-11)20-7-8-23-15(20)22/h2-4,9H,5-8H2,1H3,(H2,16,17,21)
• InChIKey: XCCQRMVJTZLAQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58338946
• LogD (pH = 7.4): 0.58339185
• Log P: 0.58339244
• 摩尔折射率: 90.5388 cm^3
• 极化性: 33.26368 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: 1.22
• LOG S: -2.77
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5