N-{[3-(dimethylamino)phenyl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 759579
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)N(C)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H20N4O3/c1-19(2)11-5-3-4-10(8-11)9-16-13(20)7-6-12-14(21)18-15(22)17-12/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H2,17,18,21,22)
• InChIKey: PRZCWEBMSRQQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)phenyl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-{[3-(dimethylamino)phenyl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[3-(dimethylamino)benzyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637721
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.054039948
• LogD (pH = 7.4): 0.011231596
• Log P: 0.014643498
• 摩尔折射率: 82.0905 cm^3
• 极化性: 30.98227 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.29
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6