N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 832260
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H20N2O3S/c1-12-6-7-14(16(20)18(12)2)15(19)17-8-4-10-22-11-13-5-3-9-21-13/h3,5-7,9H,4,8,10-11H2,1-2H3,(H,17,19)
• InChIKey: RCYBRTUDFLCHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9292965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9798577
• LogD (pH = 7.4): 0.97985786
• Log P: 0.97985786
• 摩尔折射率: 90.5983 cm^3
• 极化性: 33.573914 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 1.14
• LOG S: -2.51
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 7