N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 372913
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2cc(on2)c2occc2)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H18N4O4/c1-12-4-5-13(9-15(12)23-7-6-20-19(23)25)18(24)21-11-14-10-17(27-22-14)16-3-2-8-26-16/h2-5,8-10H,6-7,11H2,1H3,(H,20,25)(H,21,24)
• InChIKey: XZPLEKCMDRBTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.553438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1793289
• LogD (pH = 7.4): 1.1793292
• Log P: 1.1793292
• 摩尔折射率: 97.5946 cm^3
• 极化性: 37.335075 Å^3
• 极化表面积: 100.61 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: 0.86
• LOG S: -2.61
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 5