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

• ChemBase编号: 326530
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCOc2nonc2C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N5O4/c1-11-15(20-25-19-11)24-9-7-17-16(23)18-12-4-2-5-13(10-12)21-8-3-6-14(21)22/h2,4-5,10H,3,6-9H2,1H3,(H2,17,18,23)
• InChIKey: HWTBAAXARKEZRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3885887
• LogD (pH = 7.4): 0.38858816
• Log P: 0.3885887
• 摩尔折射率: 91.1964 cm^3
• 极化性: 33.295467 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6