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

• ChemBase编号: 375257
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(O)COCC2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C15H17N3O5/c19-12-7-17(5-6-23-9-12)14(21)10-1-3-11(4-2-10)18-8-13(20)16-15(18)22/h1-4,12,19H,5-9H2,(H,16,20,22)
• InChIKey: WEQJDOHPNYHMIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.119546
• LogD (pH = 7.4): -1.128625
• Log P: -1.1194289
• 摩尔折射率: 79.6292 cm^3
• 极化性: 30.297272 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -2.37
• LOG S: -0.82
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2