2-oxo-N-(thiophen-3-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 696951
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1cscc1
• InChI: InChI=1S/C15H16N2O2S/c18-14(16-8-10-5-6-20-9-10)12-7-11-3-1-2-4-13(11)17-15(12)19/h5-7,9H,1-4,8H2,(H,16,18)(H,17,19)
• InChIKey: UEFQZIJKPUEHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(thiophen-3-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-(3-thienylmethyl)-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.964322
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4745512
• LogD (pH = 7.4): 1.4744477
• Log P: 1.4745526
• 摩尔折射率: 79.9808 cm^3
• 极化性: 29.729504 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.86
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3