1-{4-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 583222
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(C=CC2)CO)cc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C15H15N3O4/c19-9-12-2-1-7-17(12)14(21)10-3-5-11(6-4-10)18-8-13(20)16-15(18)22/h1-6,12,19H,7-9H2,(H,16,20,22)
• InChIKey: INOGRMDAIUOIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54535484
• LogD (pH = 7.4): -0.55443376
• Log P: -0.5452377
• 摩尔折射率: 78.9043 cm^3
• 极化性: 29.303476 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.9
• LOG S: -1.08
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3