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

• ChemBase编号: 477133
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(COCC)CCC2)cc1
• Canonical SMILES: CCOCC1CCCN1C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O4/c1-2-24-11-14-4-3-9-19(14)16(22)12-5-7-13(8-6-12)20-10-15(21)18-17(20)23/h5-8,14H,2-4,9-11H2,1H3,(H,18,21,23)
• InChIKey: ZKAZQKLWFSRHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50468636
• LogD (pH = 7.4): 0.4956075
• Log P: 0.5048035
• 摩尔折射率: 87.5955 cm^3
• 极化性: 33.279083 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5