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

• ChemBase编号: 850256
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: c1(oc(cc1)CO)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: OCc1ccc(o1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C13H16N2O3S/c1-9-12(19-8-15-9)3-2-6-14-13(17)11-5-4-10(7-16)18-11/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,17)
• InChIKey: MDAPBVAZKNXFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.444186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6404293
• LogD (pH = 7.4): 0.6407609
• Log P: 0.64076555
• 摩尔折射率: 72.824 cm^3
• 极化性: 27.232159 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.76
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6