1-methyl-2-oxo-N-[3-(phenylsulfanyl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 582444
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCCCSc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-22-18-11-6-5-8-15(18)14-17(20(22)24)19(23)21-12-7-13-25-16-9-3-2-4-10-16/h2-4,9-10,14H,5-8,11-13H2,1H3,(H,21,23)
• InChIKey: YNLIBTHKVDXZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[3-(phenylsulfanyl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[3-(phenylsulfanyl)propyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-[3-(phenylthio)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.375489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5794332
• LogD (pH = 7.4): 2.5794334
• Log P: 2.5794334
• 摩尔折射率: 104.9216 cm^3
• 极化性: 39.630817 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6