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

• ChemBase编号: 729654
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N(Cc2nnc(o2)CC)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C18H22N6O3/c1-4-14-20-17(27-23-14)12-7-9-13(10-8-12)19-18(25)24(6-3)11-16-22-21-15(5-2)26-16/h7-10H,4-6,11H2,1-3H3,(H,19,25)
• InChIKey: QNCCMHDCXHSRDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.673163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5541878
• LogD (pH = 7.4): 2.5541859
• Log P: 2.5541883
• 摩尔折射率: 113.0415 cm^3
• 极化性: 37.38155 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 7