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

• ChemBase编号: 579968
• 分子式: C22H19FN2O
• 平均质量: 346.3974632
• 单一同位素质量: 346.14814146
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cocc1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cocc1
• InChI: InChI=1S/C22H19FN2O/c23-17-7-5-16(6-8-17)22-21-19(18-3-1-2-4-20(18)24-21)9-11-25(22)13-15-10-12-26-14-15/h1-8,10,12,14,22,24H,9,11,13H2
• InChIKey: ZNXMBDFSVCVSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2-(furan-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-fluorophenyl)-2-(furan-3-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-fluorophenyl)-2-(3-furylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.353854
• LogD (pH = 7.4): 4.7564135
• Log P: 4.764955
• 摩尔折射率: 100.4995 cm^3
• 极化性: 39.32177 Å^3
• 极化表面积: 32.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.56
• 极化表面积: 32.17 Å^2
• 可自由旋转的化学键: 3