5-methoxy-4-oxo-N-(thiolan-3-yl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 696315
• 分子式: C11H14N2O3S
• 平均质量: 254.30546
• 单一同位素质量: 254.07251332
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC1CCSC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC1CSCC1
• InChI: InChI=1S/C11H14N2O3S/c1-16-10-5-12-8(4-9(10)14)11(15)13-7-2-3-17-6-7/h4-5,7H,2-3,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: MGWXKYUWNWVUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-(thiolan-3-yl)-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-(thiolan-3-yl)-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(tetrahydro-3-thienyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.283586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17916082
• LogD (pH = 7.4): -0.1844629
• Log P: -0.17909232
• 摩尔折射率: 68.1009 cm^3
• 极化性: 25.275133 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.09
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3