1-[4-(ethylsulfanyl)phenyl]-3-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 506193
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)Nc2ccc(SCC)cc2)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H23N3O2S/c1-2-26-18-11-7-16(8-12-18)22-20(25)21-14-15-5-9-17(10-6-15)23-13-3-4-19(23)24/h5-12H,2-4,13-14H2,1H3,(H2,21,22,25)
• InChIKey: CUNLMAVHWIPHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylsulfanyl)phenyl]-3-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 1-[4-(ethylsulfanyl)phenyl]-3-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-[4-(ethylthio)phenyl]-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.589651
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0355864
• LogD (pH = 7.4): 3.035586
• Log P: 3.0355864
• 摩尔折射率: 107.5379 cm^3
• 极化性: 40.490257 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6