6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 765959
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H15N3O3S/c1-9-7-10(17)8-11(19-9)12(18)14-4-6-20-13-15-3-5-16(13)2/h3,5,7-8H,4,6H2,1-2H3,(H,14,18)
• InChIKey: WTGOSQAWDXDGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.455327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6196806
• LogD (pH = 7.4): 0.79443437
• Log P: 0.79732084
• 摩尔折射率: 80.1547 cm^3
• 极化性: 29.353975 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.85
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5