3-[2-(2-hydroxyethoxy)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 734864
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCCOCCO)cc1
• Canonical SMILES: OCCOCCNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C16H23N3O4/c1-12-2-7-15(21)19(12)14-5-3-13(4-6-14)18-16(22)17-8-10-23-11-9-20/h3-6,12,20H,2,7-11H2,1H3,(H2,17,18,22)
• InChIKey: DVBOQDRPSOJRTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.109363616
• LogD (pH = 7.4): 0.10936341
• Log P: 0.10936362
• 摩尔折射率: 87.1232 cm^3
• 极化性: 32.902218 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -2.94
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7