3-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 473453
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(/C=C/c2ncccc2)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)/C=C/c1ccccn1)NCC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)26-15-18(13-21(26)27)14-24-22(28)25-20-8-5-6-17(12-20)9-10-19-7-3-4-11-23-19/h3-12,16,18H,13-15H2,1-2H3,(H2,24,25,28)/b10-9+
• InChIKey: UETCPVMCOBYGAW-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.468386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.304862
• LogD (pH = 7.4): 2.3620102
• Log P: 2.3627942
• 摩尔折射率: 111.7074 cm^3
• 极化性: 41.997482 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6