1-[4-(6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 699949
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(O)CNCC2)cc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C15H18N4O4/c20-12-7-16-5-6-18(8-12)14(22)10-1-3-11(4-2-10)19-9-13(21)17-15(19)23/h1-4,12,16,20H,5-9H2,(H,17,21,23)
• InChIKey: SEEQAFFCFJKSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(6-hydroxy-1,4-diazepane-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(6-hydroxy-1,4-diazepan-1-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.101934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8817046
• LogD (pH = 7.4): -2.1572285
• Log P: -1.745398
• 摩尔折射率: 81.3101 cm^3
• 极化性: 31.081982 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.43
• LOG S: -0.76
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2