N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 737663
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1COC[C@@H]1OCC
• InChI: InChI=1S/C13H19NO4S/c1-3-17-12-7-16-6-10(12)14-13(15)11-5-4-9(18-11)8-19-2/h4-5,10,12H,3,6-8H2,1-2H3,(H,14,15)/t10-,12-/m0/s1
• InChIKey: XSEDOTWKFYTVHQ-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.97335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95379746
• LogD (pH = 7.4): 0.95379734
• Log P: 0.95379746
• 摩尔折射率: 74.158 cm^3
• 极化性: 28.545803 Å^3
• 极化表面积: 60.7 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: 1
• Log P: 1.55
• LOG S: -2.6
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 6