N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 522813
• 分子式: C13H16N2O4S
• 平均质量: 296.34214
• 单一同位素质量: 296.083078
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)oc(cc1)COC
• Canonical SMILES: OCCN(C(=O)c1ccc(o1)COC)Cc1nccs1
• InChI: InChI=1S/C13H16N2O4S/c1-18-9-10-2-3-11(19-10)13(17)15(5-6-16)8-12-14-4-7-20-12/h2-4,7,16H,5-6,8-9H2,1H3
• InChIKey: DMXIDHQIYCCBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.572713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10660039
• LogD (pH = 7.4): -0.106409356
• Log P: -0.10640692
• 摩尔折射率: 74.2056 cm^3
• 极化性: 28.057055 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.09
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7