2,6-dihydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 686568
• 分子式: C13H13NO3S
• 平均质量: 263.31222
• 单一同位素质量: 263.06161428
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)Cc1ccsc1
• InChI: InChI=1S/C13H13NO3S/c1-14(7-9-5-6-18-8-9)13(17)12-10(15)3-2-4-11(12)16/h2-6,8,15-16H,7H2,1H3
• InChIKey: LUNMGOOEDPYTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2,6-dihydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 2,6-dihydroxy-N-methyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.02254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4677303
• LogD (pH = 7.4): 3.3759346
• Log P: 3.4690228
• 摩尔折射率: 70.61 cm^3
• 极化性: 26.33642 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.17
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3