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

• ChemBase编号: 405821
• 分子式: C15H18F3N3O4
• 平均质量: 361.3163296
• 单一同位素质量: 361.12494073
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(OC(F)(F)F)ccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O4/c1-24-6-5-21-9-11(8-13(21)22)20-14(23)19-10-3-2-4-12(7-10)25-15(16,17)18/h2-4,7,11H,5-6,8-9H2,1H3,(H2,19,20,23)
• InChIKey: BTTDBNXKLPIRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7288705
• LogD (pH = 7.4): 1.7288697
• Log P: 1.7288705
• 摩尔折射率: 78.709 cm^3
• 极化性: 30.628784 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: 1.59
• LOG S: -3.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7