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

• ChemBase编号: 584744
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: n1c(onc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)c1sccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H15N5O3S/c23-15(11-3-1-4-12(9-11)22-7-6-18-17(22)24)19-10-14-20-16(25-21-14)13-5-2-8-26-13/h1-5,8-9H,6-7,10H2,(H,18,24)(H,19,23)
• InChIKey: PKUGONWBPGARLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-(2-oxoimidazolidin-1-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 3-(2-oxoimidazolidin-1-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.185862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6564552
• LogD (pH = 7.4): 1.6564552
• Log P: 1.6564552
• 摩尔折射率: 106.3473 cm^3
• 极化性: 35.880924 Å^3
• 极化表面积: 100.36 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: 0.72
• LOG S: -2.51
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5