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

• ChemBase编号: 670877
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nnc(o1)C)c1c(c2cc(c(NC(=O)NCC)cc2)OC)cccc1
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C19H20N4O3/c1-4-20-19(24)21-16-10-9-13(11-17(16)25-3)14-7-5-6-8-15(14)18-23-22-12(2)26-18/h5-11H,4H2,1-3H3,(H2,20,21,24)
• InChIKey: UMVLQOGLCYSPOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.946872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.076723
• LogD (pH = 7.4): 2.0767117
• Log P: 2.0767236
• 摩尔折射率: 111.3103 cm^3
• 极化性: 38.799736 Å^3
• 极化表面积: 89.28 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: 1.5
• LOG S: -3.05
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5