N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 783666
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2S/c21-17-8-3-1-7-15(17)13-26-11-5-10-22-19(24)16-12-14-6-2-4-9-18(14)23-20(16)25/h1,3,7-8,12H,2,4-6,9-11,13H2,(H,22,24)(H,23,25)
• InChIKey: TUMGYILWMTYZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7412696
• LogD (pH = 7.4): 2.741166
• Log P: 2.741271
• 摩尔折射率: 104.9779 cm^3
• 极化性: 39.311787 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 7