N-[4-(benzyloxy)-3-sulfanyl(2,6-2H2)phenyl](2H3)acetamide

• ChemBase编号: 161684
• 分子式: C15H15NO2S
• 平均质量: 273.3501
• 单一同位素质量: 273.08234973
• SMILES: c1(ccc(c(c1)S)OCc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S)OCc1ccccc1
• InChI: InChI=1S/C15H15NO2S/c1-11(17)16-13-7-8-14(15(19)9-13)18-10-12-5-3-2-4-6-12/h2-9,19H,10H2,1H3,(H,16,17)
• InChIKey: RAEVGIDMILXZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(benzyloxy)-3-sulfanyl(2,6-^2H₂)phenyl](^2H₃)acetamide
• IUPAC传统名: N-[4-(benzyloxy)-3-sulfanyl(2,6-^2H₂)phenyl](^2H₃)acetamide
• 别名: N-[3-Mercapto-4-(phenylmethoxy)phenyl]acetamide-d5; 2-Benzyloxy-5-acetaminobenzenethiol-d5

登记号

• PubChem SID: 162255819
• PubChem CID: 45038299

理论计算性质

• Acid pKa: 6.0303063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7634983
• LogD (pH = 7.4): 1.7567936
• Log P: 2.8709652
• 摩尔折射率: 80.0066 cm^3
• 极化性: 30.373543 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B285842

Minimum isotopic incorporation d-3, no d-0 present. 64% isotopic incorporation at the 6-position, 89% at the 4-position.