5-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 723826
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c1(oc(cc1)OC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C11H12N2O3S/c1-7-13-8(6-17-7)5-12-11(14)9-3-4-10(15-2)16-9/h3-4,6H,5H2,1-2H3,(H,12,14)
• InChIKey: QNZUIXMNACUCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
• 别名: 5-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.804921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6262373
• LogD (pH = 7.4): 0.6272184
• Log P: 0.62723106
• 摩尔折射率: 61.88 cm^3
• 极化性: 23.646915 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.2
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3