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

• ChemBase编号: 463620
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)NCc2nnc(o2)CC)c(cc1)OC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1cc(ccc1OC)c1nnc(o1)CC
• InChI: InChI=1S/C17H20N6O4/c1-4-13-20-22-15(26-13)9-18-17(24)19-11-8-10(6-7-12(11)25-3)16-23-21-14(5-2)27-16/h6-8H,4-5,9H2,1-3H3,(H2,18,19,24)
• InChIKey: OXUIVWNOUJTDBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.788754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37590548
• LogD (pH = 7.4): 0.375889
• Log P: 0.37590587
• 摩尔折射率: 109.9852 cm^3
• 极化性: 36.271408 Å^3
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 7