1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 786303
• 分子式: C11H10N6O2S2
• 平均质量: 322.3661
• 单一同位素质量: 322.03066559
• SMILES: s1c(nnc1NC(=O)NCc1nnc(o1)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1nnc(o1)C
• InChI: InChI=1S/C11H10N6O2S2/c1-6-14-15-8(19-6)5-12-10(18)13-11-17-16-9(21-11)7-3-2-4-20-7/h2-4H,5H2,1H3,(H2,12,13,17,18)
• InChIKey: NGUOFZZKOCPOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.272178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26443803
• LogD (pH = 7.4): 0.26389164
• Log P: 0.26444513
• 摩尔折射率: 90.5963 cm^3
• 极化性: 28.916414 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.08
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4