1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204994
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)F)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H20FN3O2/c24-15-9-7-14(8-10-15)21-22-18(17-5-1-2-6-19(17)26-22)12-20(27-21)23(28)25-13-16-4-3-11-29-16/h1-2,5-10,12,16,26H,3-4,11,13H2,(H,25,28)
• InChIKey: AXSGJZFDQFXCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260904
• PubChem CID: 5892137

理论计算性质

• Acid pKa: 12.393917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9277408
• LogD (pH = 7.4): 3.9277427
• Log P: 3.9277465
• 摩尔折射率: 108.1537 cm^3
• 极化性: 44.78837 Å^3
• 极化表面积: 67.01 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