1-{4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 580270
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(CC2)COCCC)cc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H23N3O4/c1-2-9-25-12-13-7-8-20(10-13)17(23)14-3-5-15(6-4-14)21-11-16(22)19-18(21)24/h3-6,13H,2,7-12H2,1H3,(H,19,22,24)
• InChIKey: JTTHHNQLKYUZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62739456
• LogD (pH = 7.4): 0.61831576
• Log P: 0.62751174
• 摩尔折射率: 92.4585 cm^3
• 极化性: 35.110218 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6