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

• ChemBase编号: 659699
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1nc(oc1CNC(=O)Nc1cc(OCCOC)ccc1)CC
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C15H20N4O4/c1-3-13-18-19-14(23-13)10-16-15(20)17-11-5-4-6-12(9-11)22-8-7-21-2/h4-6,9H,3,7-8,10H2,1-2H3,(H2,16,17,20)
• InChIKey: LEEBNPPTBLIEEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.107066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49911976
• LogD (pH = 7.4): 0.499119
• Log P: 0.49911982
• 摩尔折射率: 85.9339 cm^3
• 极化性: 31.630493 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 8