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

• ChemBase编号: 724711
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1cc(C#N)c(cc1)C)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C16H19N5O2/c1-9(2)14-20-21-15(23-14)11(4)18-16(22)19-13-6-5-10(3)12(7-13)8-17/h5-7,9,11H,1-4H3,(H2,18,19,22)
• InChIKey: XJIANXRBUHSCJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5335245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1850348
• LogD (pH = 7.4): 2.1850343
• Log P: 2.1850348
• 摩尔折射率: 88.2584 cm^3
• 极化性: 31.964622 Å^3
• 极化表面积: 103.84 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.96
• 极化表面积: 103.84 Å^2
• 可自由旋转的化学键: 4