3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase编号: 770227
• 分子式: C13H14N6O3S
• 平均质量: 334.35366
• 单一同位素质量: 334.08480934
• SMILES: c12c(NC(=O)NCCOc3nonc3C)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)NCCOc1nonc1C
• InChI: InChI=1S/C13H14N6O3S/c1-7-3-4-9-11(19-23-18-9)10(7)15-13(20)14-5-6-21-12-8(2)16-22-17-12/h3-4H,5-6H2,1-2H3,(H2,14,15,20)
• InChIKey: JSMBACSILAVMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC传统名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• 别名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.532409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7168592
• LogD (pH = 7.4): 1.7168293
• Log P: 1.7168597
• 摩尔折射率: 85.8458 cm^3
• 极化性: 31.693493 Å^3
• 极化表面积: 115.06 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: 7
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.1
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 5