4-ethyl-N-[2-(1H-indol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 224381
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(n(c2c(c1)scc2)CC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCn1c(cc2c1ccs2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3OS/c1-2-22-16-8-10-24-18(16)11-17(22)19(23)20-9-7-13-12-21-15-6-4-3-5-14(13)15/h3-6,8,10-12,21H,2,7,9H2,1H3,(H,20,23)
• InChIKey: VWVBFOATGWDWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[2-(1H-indol-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[2-(1H-indol-3-yl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

登记号

• PubChem SID: 164280291
• PubChem CID: 51052336

理论计算性质

• Acid pKa: 15.569879
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6452534
• LogD (pH = 7.4): 3.6452537
• Log P: 3.6452537
• 摩尔折射率: 97.9864 cm^3
• 极化性: 39.12768 Å^3
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 5
• 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