1-(2-chloropyridin-3-yl)-3-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 591456
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: n1c(onc1CC(C)C)C(NC(=O)Nc1c(nccc1)Cl)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Nc1cccnc1Cl)C)C
• InChI: InChI=1S/C14H18ClN5O2/c1-8(2)7-11-19-13(22-20-11)9(3)17-14(21)18-10-5-4-6-16-12(10)15/h4-6,8-9H,7H2,1-3H3,(H2,17,18,21)
• InChIKey: XKLRWZGKVXIWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.330929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0185215
• LogD (pH = 7.4): 3.0184782
• Log P: 3.0185273
• 摩尔折射率: 85.6541 cm^3
• 极化性: 31.322874 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.42
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5