3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

• ChemBase编号: 596680
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(c2nnc(o2)CC)ccc1OC
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)NC(=O)NC1C=CS(=O)(=O)C1)OC
• InChI: InChI=1S/C16H18N4O5S/c1-3-14-19-20-15(25-14)10-4-5-13(24-2)12(8-10)18-16(21)17-11-6-7-26(22,23)9-11/h4-8,11H,3,9H2,1-2H3,(H2,17,18,21)
• InChIKey: CRNDTOLMVLYNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]urea

理论计算性质

JChem

• Acid pKa: 11.786389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13052598
• LogD (pH = 7.4): -0.13054258
• Log P: -0.13052562
• 摩尔折射率: 106.5135 cm^3
• 极化性: 36.692917 Å^3
• 极化表面积: 123.42 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: -0.3
• LOG S: -3.01
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 5