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

• ChemBase编号: 526136
• 分子式: C15H17N5O3S2
• 平均质量: 379.45718
• 单一同位素质量: 379.07728143
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCSc2sc(nn2)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5O3S2/c1-10-18-19-14(25-10)24-9-6-16-13(21)17-11-4-2-3-5-12(11)20-7-8-23-15(20)22/h2-5H,6-9H2,1H3,(H2,16,17,21)
• InChIKey: CRPOUNKVAJOZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.276021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4032402
• LogD (pH = 7.4): 1.4032372
• Log P: 1.4032427
• 摩尔折射率: 98.4242 cm^3
• 极化性: 36.34714 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.86
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6