1-[2-(2-methoxyethoxy)phenyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 704029
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(Nc1c(OCCOC)cccc1)NCC(=O)N1CCCC1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O4/c1-22-10-11-23-14-7-3-2-6-13(14)18-16(21)17-12-15(20)19-8-4-5-9-19/h2-3,6-7H,4-5,8-12H2,1H3,(H2,17,18,21)
• InChIKey: ZURDEPWGNMYNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyethoxy)phenyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(2-methoxyethoxy)phenyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[2-(2-methoxyethoxy)phenyl]-N'-(2-oxo-2-pyrrolidin-1-ylethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.950227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4206301
• LogD (pH = 7.4): 0.42061862
• Log P: 0.42063025
• 摩尔折射率: 87.2423 cm^3
• 极化性: 32.971653 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.76
• LOG S: -2.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7