1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 396382
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C17H20N4O5/c1-26-13-4-2-3-12(9-13)16(24)20-7-5-19(6-8-20)15(23)11-21-10-14(22)18-17(21)25/h2-4,9H,5-8,10-11H2,1H3,(H,18,22,25)
• InChIKey: ZTESXPSTUUWLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3376673
• LogD (pH = 7.4): -1.340227
• Log P: -1.3376344
• 摩尔折射率: 91.098 cm^3
• 极化性: 34.56821 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.33
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4