5-(1,2-dithiolan-3-yl)-N-(pyridin-3-ylmethyl)pentanamide

• ChemBase编号: 226777
• 分子式: C14H20N2OS2
• 平均质量: 296.4514
• 单一同位素质量: 296.10170527
• SMILES: S1SCCC1CCCCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCCCC1SSCC1
• InChI: InChI=1S/C14H20N2OS2/c17-14(16-11-12-4-3-8-15-10-12)6-2-1-5-13-7-9-18-19-13/h3-4,8,10,13H,1-2,5-7,9,11H2,(H,16,17)
• InChIKey: ZYROUUFRNHKZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,2-dithiolan-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
• IUPAC传统名: 5-(1,2-dithiolan-3-yl)-N-(pyridin-3-ylmethyl)pentanamide

登记号

• PubChem SID: 164282687
• PubChem CID: 71753929

理论计算性质

• Acid pKa: 15.352389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9647739
• LogD (pH = 7.4): 2.0362997
• Log P: 2.0373135
• 摩尔折射率: 83.546 cm^3
• 极化性: 32.644844 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds