6-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 718007
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCSCc1occc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C16H20N2O3S/c1-2-13-9-12(10-15(19)18-13)16(20)17-6-4-8-22-11-14-5-3-7-21-14/h3,5,7,9-10H,2,4,6,8,11H2,1H3,(H,17,20)(H,18,19)
• InChIKey: KFDFZQYHEKLELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-{3-[(2-furylmethyl)thio]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938033
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1265129
• LogD (pH = 7.4): 1.1264036
• Log P: 1.126515
• 摩尔折射率: 90.1505 cm^3
• 极化性: 33.573914 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.66
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 8