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

• ChemBase编号: 862340
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(N2C(=O)CCC2)ccc1C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1C)N1CCCC1=O)Cc1onc(n1)CC
• InChI: InChI=1S/C19H25N5O3/c1-4-16-21-17(27-22-16)12-23(5-2)19(26)20-15-11-14(9-8-13(15)3)24-10-6-7-18(24)25/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,26)
• InChIKey: WZFPAVGVRMKTCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5790615
• LogD (pH = 7.4): 2.579061
• Log P: 2.5790617
• 摩尔折射率: 103.8621 cm^3
• 极化性: 37.980804 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6