3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 342758
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(C(F)(F)F)ccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c1-24-6-5-21-9-12(8-13(21)22)20-14(23)19-11-4-2-3-10(7-11)15(16,17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H2,19,20,23)
• InChIKey: BBGFSNQOGPOFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-N'-[3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.293074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1756073
• LogD (pH = 7.4): 1.1756068
• Log P: 1.1756073
• 摩尔折射率: 81.6124 cm^3
• 极化性: 29.84892 Å^3
• 极化表面积: 70.67 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: 1.69
• LOG S: -3.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6