5-[(dimethylamino)methyl]-N-[3-(methylsulfanyl)propyl]furan-2-carboxamide

• ChemBase编号: 532107
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C12H20N2O2S/c1-14(2)9-10-5-6-11(16-10)12(15)13-7-4-8-17-3/h5-6H,4,7-9H2,1-3H3,(H,13,15)
• InChIKey: CERNFFMPDRLTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[3-(methylsulfanyl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[3-(methylsulfanyl)propyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[3-(methylthio)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.916356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0783763
• LogD (pH = 7.4): 0.5846384
• Log P: 0.97744304
• 摩尔折射率: 72.6815 cm^3
• 极化性: 27.512793 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.92
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7