N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 669077
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)CC2NCCOC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)CC1NCCOC1
• InChI: InChI=1S/C16H20N4O4/c1-19-9-15(22)20(16(19)23)13-4-2-3-11(7-13)18-14(21)8-12-10-24-6-5-17-12/h2-4,7,12,17H,5-6,8-10H2,1H3,(H,18,21)
• InChIKey: PCYPLNYODDDQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[3-(3-methyl-2,5-dioxo-1-imidazolidinyl)phenyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.913823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8089414
• LogD (pH = 7.4): -1.0924563
• Log P: -0.5204696
• 摩尔折射率: 87.0585 cm^3
• 极化性: 33.171673 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.36
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4