3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 714014
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(OCC=C)cccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1ccccc1OCC=C
• InChI: InChI=1S/C17H23N3O4/c1-3-9-24-15-7-5-4-6-14(15)19-17(22)18-13-11-16(21)20(12-13)8-10-23-2/h3-7,13H,1,8-12H2,2H3,(H2,18,19,22)
• InChIKey: YWEGMWDSVSOCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N-[2-(allyloxy)phenyl]-N'-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.53
• 极化表面积: 79.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.962936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8713373
• LogD (pH = 7.4): 0.87132615
• Log P: 0.8713375
• 摩尔折射率: 91.2646 cm^3
• 极化性: 34.55834 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8