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

• ChemBase编号: 628008
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCOc1nonc1C)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H20N6O3/c1-9(2)14-19-12-5-4-11(8-13(12)20-14)18-16(23)17-6-7-24-15-10(3)21-25-22-15/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)(H2,17,18,23)
• InChIKey: OGSJLONBGGABFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348628
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1264862
• LogD (pH = 7.4): 1.6954737
• Log P: 1.7126544
• 摩尔折射率: 92.8748 cm^3
• 极化性: 35.132378 Å^3
• 极化表面积: 117.96 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: 6
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 117.96 Å^2
• 可自由旋转的化学键: 6