5-{3-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 616004
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H20N4O5/c1-26-12-4-2-11(3-5-12)21-9-8-20(10-15(21)23)14(22)7-6-13-16(24)19-17(25)18-13/h2-5,13H,6-10H2,1H3,(H2,18,19,24,25)
• InChIKey: ZVCJZPORVXBRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(4-methoxyphenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.635302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1470739
• LogD (pH = 7.4): -1.1495326
• Log P: -1.1470424
• 摩尔折射率: 89.918 cm^3
• 极化性: 34.760864 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.21
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5