2-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 375406
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H18N4O3S/c23-17(13-8-11-4-1-2-6-14(11)20-18(13)24)19-10-15-21-16(25-22-15)9-12-5-3-7-26-12/h3,5,7-8H,1-2,4,6,9-10H2,(H,19,23)(H,20,24)
• InChIKey: MGVRVMWEPCYLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9582255
• LogD (pH = 7.4): 1.9581136
• Log P: 1.958227
• 摩尔折射率: 99.0543 cm^3
• 极化性: 36.268147 Å^3
• 极化表面积: 97.12 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: 1.0
• LOG S: -2.75
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5