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

• ChemBase编号: 701442
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H24N2O2S/c1-14-6-2-3-8-16(14)13-25-11-10-21-19(23)17-12-15-7-4-5-9-18(15)22-20(17)24/h2-3,6,8,12H,4-5,7,9-11,13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: YZWFCNIWUDOZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964435
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8961217
• LogD (pH = 7.4): 2.8960183
• Log P: 2.8961232
• 摩尔折射率: 105.0913 cm^3
• 极化性: 39.57056 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 6