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

• ChemBase编号: 736443
• 分子式: C15H21N5O5
• 平均质量: 351.35774
• 单一同位素质量: 351.1542688
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H21N5O5/c1-24-6-4-11-17-14(25-18-11)10-3-2-5-19(8-10)13(22)9-20-12(21)7-16-15(20)23/h10H,2-9H2,1H3,(H,16,23)
• InChIKey: HYPVOVFVUXIKJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.372142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9839428
• LogD (pH = 7.4): -0.98398817
• Log P: -0.9839423
• 摩尔折射率: 86.1192 cm^3
• 极化性: 32.411713 Å^3
• 极化表面积: 117.87 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: 7
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.76
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 6