5,5-dimethyl-1-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 755873
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2)18(25)21-19(26)23(20)14-17(24)22-11-12-27-16(13-22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,21,25,26)
• InChIKey: DKPWEWBHOJAWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5,5-dimethyl-1-{2-oxo-2-[2-(3-phenylpropyl)-4-morpholinyl]ethyl}-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): 1.6369071
• LogD (pH = 7.4): 1.6361445
• Log P: 1.6369169
• 摩尔折射率: 100.1645 cm^3
• 极化性: 38.929462 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.03
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6