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

• ChemBase编号: 702359
• 分子式: C14H16F2N4O2
• 平均质量: 310.2992464
• 单一同位素质量: 310.12413221
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1cc(cc(c1)F)F)C
• Canonical SMILES: CC(c1nnc(o1)C(C)C)NC(=O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C14H16F2N4O2/c1-7(2)12-19-20-13(22-12)8(3)17-14(21)18-11-5-9(15)4-10(16)6-11/h4-8H,1-3H3,(H2,17,18,21)
• InChIKey: QVUTZHJUEATAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.551682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.100921
• LogD (pH = 7.4): 2.100918
• Log P: 2.100921
• 摩尔折射率: 77.9284 cm^3
• 极化性: 27.88245 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.06
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4