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

• ChemBase编号: 577302
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CC)Cc1nc(no1)c1occc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1onc(n1)c1ccco1)C1CCNCC1
• InChI: InChI=1S/C17H21N5O4/c1-2-17(11-5-7-18-8-6-11)15(23)22(16(24)20-17)10-13-19-14(21-26-13)12-4-3-9-25-12/h3-4,9,11,18H,2,5-8,10H2,1H3,(H,20,24)
• InChIKey: SYIBUZDNBLWOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-3-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.994653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2793608
• LogD (pH = 7.4): -1.5121664
• Log P: 0.67002857
• 摩尔折射率: 102.2575 cm^3
• 极化性: 35.43781 Å^3
• 极化表面积: 113.5 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: 7
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 5