1-(2-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 854003
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-18(2)16(24)20-17(25)22(18)11-15(23)21-7-8-26-13(10-21)9-12-5-3-4-6-14(12)19/h3-6,13H,7-11H2,1-2H3,(H,20,24,25)
• InChIKey: RTPFWPIFKVGDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{2-[2-(2-chlorobenzyl)-4-morpholinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3518144
• LogD (pH = 7.4): 1.3510518
• Log P: 1.3518242
• 摩尔折射率: 95.7673 cm^3
• 极化性: 37.25483 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: 2.2
• LOG S: -3.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4