2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide

• ChemBase编号: 190007
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(OCC(=O)N)cc1)cccc3
• Canonical SMILES: NC(=O)COc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H19N3O2/c20-17(23)11-24-13-7-5-12(6-8-13)18-19-15(9-10-21-18)14-3-1-2-4-16(14)22-19/h1-8,18,21-22H,9-11H2,(H2,20,23)
• InChIKey: VVPKIDKNTAMBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenoxy)acetamide

登记号

• PubChem SID: 164245917
• PubChem CID: 3743040

理论计算性质

• Acid pKa: 15.241894
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7749446
• LogD (pH = 7.4): 0.9430265
• Log P: 1.8878559
• 摩尔折射率: 92.2324 cm^3
• 极化性: 36.946697 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 4
• 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