4-[(2-hydroxyethyl)sulfanyl]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 315200
• 分子式: C14H16N2O2S2
• 平均质量: 308.41904
• 单一同位素质量: 308.06531976
• SMILES: n1c(csc1)CCNC(=O)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCCc1ncsc1
• InChI: InChI=1S/C14H16N2O2S2/c17-7-8-20-13-3-1-11(2-4-13)14(18)15-6-5-12-9-19-10-16-12/h1-4,9-10,17H,5-8H2,(H,15,18)
• InChIKey: PFBYDKDVVJOJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.771873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4274533
• LogD (pH = 7.4): 1.4277388
• Log P: 1.4277424
• 摩尔折射率: 83.2857 cm^3
• 极化性: 31.581326 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.14
• LOG S: -2.42
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7