5-(hydroxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 546338
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)oc(cc1)CO
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(o1)CO)C
• InChI: InChI=1S/C15H17NO3S/c1-16(9-11-4-3-5-13(8-11)20-2)15(18)14-7-6-12(10-17)19-14/h3-8,17H,9-10H2,1-2H3
• InChIKey: VPXHBIQLAFHBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-methyl-N-[3-(methylthio)benzyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.640936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8368264
• LogD (pH = 7.4): 1.8368262
• Log P: 1.8368264
• 摩尔折射率: 81.3856 cm^3
• 极化性: 30.654606 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.59
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5