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

• ChemBase编号: 533859
• 分子式: C23H21FN2O2
• 平均质量: 376.4234432
• 单一同位素质量: 376.15870614
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1cocc1
• Canonical SMILES: COc1cc(ccc1F)C1N(CCc2c1[nH]c1c2cccc1)Cc1cocc1
• InChI: InChI=1S/C23H21FN2O2/c1-27-21-12-16(6-7-19(21)24)23-22-18(17-4-2-3-5-20(17)25-22)8-10-26(23)13-15-9-11-28-14-15/h2-7,9,11-12,14,23,25H,8,10,13H2,1H3
• InChIKey: VLENZHSDUAYCNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3536096
• LogD (pH = 7.4): 4.6029663
• Log P: 4.6072836
• 摩尔折射率: 106.9627 cm^3
• 极化性: 41.82539 Å^3
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -4.49
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 3