3-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 315101
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18FN3O4/c17-12-3-1-11(2-4-12)7-13-9-19(5-6-24-13)15(22)10-20-14(21)8-18-16(20)23/h1-4,13H,5-10H2,(H,18,23)
• InChIKey: PPBMCIVHMKVKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-{2-[2-(4-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.942375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.111048855
• LogD (pH = 7.4): -0.111061014
• Log P: -0.1110487
• 摩尔折射率: 81.9717 cm^3
• 极化性: 31.431416 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4