5-(methoxymethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 665325
• 分子式: C14H16N2O2S2
• 平均质量: 308.41904
• 单一同位素质量: 308.06531976
• SMILES: c1(sc(cc1)COC)C(=O)NCCSc1ncccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C14H16N2O2S2/c1-18-10-11-5-6-12(20-11)14(17)16-8-9-19-13-4-2-3-7-15-13/h2-7H,8-10H2,1H3,(H,16,17)
• InChIKey: YEMFTGABEIVBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[2-(pyridin-2-ylthio)ethyl]thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.11

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.895286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5121262
• LogD (pH = 7.4): 2.5156522
• Log P: 2.5156975
• 摩尔折射率: 83.4819 cm^3
• 极化性: 31.664267 Å^3
• 极化表面积: 51.22 Å^2