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

• ChemBase编号: 226978
• 分子式: C18H24N2OS2
• 平均质量: 348.52596
• 单一同位素质量: 348.1330054
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCCC1SSCC1
• InChI: InChI=1S/C18H24N2OS2/c21-18(8-4-1-5-15-10-12-22-23-15)19-11-9-14-13-20-17-7-3-2-6-16(14)17/h2-3,6-7,13,15,20H,1,4-5,8-12H2,(H,19,21)
• InChIKey: DBRLSZABKILQLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282888
• PubChem CID: 11337011

理论计算性质

• Acid pKa: 15.77167
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6424084
• LogD (pH = 7.4): 3.642409
• Log P: 3.642409
• 摩尔折射率: 101.5444 cm^3
• 极化性: 40.617416 Å^3
• 极化表面积: 44.89 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