N-(4-methoxyphenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide

• ChemBase编号: 186640
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=S)Nc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)NC(=S)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H19N3OS/c1-23-14-8-6-13(7-9-14)20-19(24)22-11-10-18-16(12-22)15-4-2-3-5-17(15)21-18/h2-9,21H,10-12H2,1H3,(H,20,24)
• InChIKey: HOXWNEQYNLJGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide
• IUPAC传统名: N-(4-methoxyphenyl)-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbothioamide

登记号

• PubChem SID: 164242550
• PubChem CID: 933110

理论计算性质

• Acid pKa: 9.368659
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.6113286
• LogD (pH = 7.4): 3.606974
• Log P: 3.6113844
• 摩尔折射率: 102.8418 cm^3
• 极化性: 40.044376 Å^3
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 2
• 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