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

• ChemBase编号: 437178
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O5/c1-27-13-4-2-3-12(9-13)10-21-7-8-22(11-16(21)24)15(23)6-5-14-17(25)20-18(26)19-14/h2-4,9,14H,5-8,10-11H2,1H3,(H2,19,20,25,26)
• InChIKey: GEWNWGHOVNYZNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.080559
• LogD (pH = 7.4): -1.0830089
• Log P: -1.0805277
• 摩尔折射率: 94.753 cm^3
• 极化性: 36.596268 Å^3
• 极化表面积: 108.05 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.37
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6