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

• ChemBase编号: 590186
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H21N5O4/c1-9-16-12(19-24-9)8-10-4-6-20(7-5-10)13(21)3-2-11-14(22)18-15(23)17-11/h10-11H,2-8H2,1H3,(H2,17,18,22,23)
• InChIKey: COZXNKQDFOSDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-3-oxopropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49541107
• LogD (pH = 7.4): -0.49786493
• Log P: -0.49537915
• 摩尔折射率: 83.9985 cm^3
• 极化性: 31.583416 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.84
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5