5-[(methylsulfanyl)methyl]-N-(quinolin-8-yl)furan-2-carboxamide

• ChemBase编号: 521633
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: c1(C(=O)Nc2c3ncccc3ccc2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C16H14N2O2S/c1-21-10-12-7-8-14(20-12)16(19)18-13-6-2-4-11-5-3-9-17-15(11)13/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: KZAPODRGGQGSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-N-(quinolin-8-yl)furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-(quinolin-8-yl)furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-8-quinolinyl-2-furamide

理论计算性质

JChem

• Acid pKa: 10.3121605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9148436
• LogD (pH = 7.4): 2.9176073
• Log P: 2.9181545
• 摩尔折射率: 85.4307 cm^3
• 极化性: 33.1709 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.97
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4