5-(1,2-dithiolan-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pentanamide

• ChemBase编号: 226565
• 分子式: C13H21N3OS2
• 平均质量: 299.45534
• 单一同位素质量: 299.11260431
• SMILES: n1c(c[nH]c1)CCNC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCCC1SSCC1
• InChI: InChI=1S/C13H21N3OS2/c17-13(15-7-5-11-9-14-10-16-11)4-2-1-3-12-6-8-18-19-12/h9-10,12H,1-8H2,(H,14,16)(H,15,17)
• InChIKey: PVFLLEOWLJKVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,2-dithiolan-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pentanamide
• IUPAC传统名: 5-(1,2-dithiolan-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pentanamide

登记号

• PubChem SID: 164282475
• PubChem CID: 18358061

理论计算性质

• Acid pKa: 13.100692
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6658998
• LogD (pH = 7.4): 1.4029737
• Log P: 1.4550006
• 摩尔折射率: 82.8349 cm^3
• 极化性: 32.20764 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 8
• 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