3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(pyridin-3-yl)propyl]urea

• ChemBase编号: 787966
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCCc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c24-18-6-3-13-23(18)17-9-7-16(8-10-17)22-19(25)21-12-2-5-15-4-1-11-20-14-15/h1,4,7-11,14H,2-3,5-6,12-13H2,(H2,21,22,25)
• InChIKey: FAVCPWRKKQMLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(pyridin-3-yl)propyl]urea
• IUPAC传统名: 3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(pyridin-3-yl)propyl]urea
• 别名: N-[4-(2-oxopyrrolidin-1-yl)phenyl]-N'-(3-pyridin-3-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.723058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.577441
• LogD (pH = 7.4): 1.6685654
• Log P: 1.6698967
• 摩尔折射率: 97.1803 cm^3
• 极化性: 36.553753 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: 1.44
• LOG S: -1.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6