1-methyl-3-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 362832
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C16H18N6O2S/c1-10(2)14-17-12(20-24-14)9-22(3)16(23)18-15-13(19-21-25-15)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,23)
• InChIKey: ILXHTHDPAPKNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4-phenyl-1,2,3-thiadiazol-5-yl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(4-phenyl-1,2,3-thiadiazol-5-yl)urea
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-(4-phenyl-1,2,3-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 9.4449415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2800033
• LogD (pH = 7.4): 3.2762887
• Log P: 3.2800515
• 摩尔折射率: 95.9947 cm^3
• 极化性: 36.262238 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.42
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5