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

• ChemBase编号: 617495
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCCSCc1occc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCCSCc1ccco1
• InChI: InChI=1S/C18H22N2O3S/c21-17(19-8-4-10-24-12-14-6-3-9-23-14)15-11-13-5-1-2-7-16(13)20-18(15)22/h3,6,9,11H,1-2,4-5,7-8,10,12H2,(H,19,21)(H,20,22)
• InChIKey: IUMUPWQYNCXRHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964413
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5029067
• LogD (pH = 7.4): 1.5028033
• Log P: 1.5029082
• 摩尔折射率: 97.3064 cm^3
• 极化性: 36.526035 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.27
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 7