1-[3-(4-fluorophenyl)phenyl]-3-[(5-oxopyrrolidin-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 445319
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)Nc1cccc(c1)c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-14(2)25(13-19-10-11-20(26)23-19)21(27)24-18-5-3-4-16(12-18)15-6-8-17(22)9-7-15/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ONCMYSLTNORIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223763
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1967058
• LogD (pH = 7.4): 3.1967053
• Log P: 3.1967058
• 摩尔折射率: 103.8702 cm^3
• 极化性: 40.302414 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5