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

• ChemBase编号: 383809
• 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(C2c1c(cc(cc1)OC)F)Cc1occc1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccco1
• InChI: InChI=1S/C23H21FN2O2/c1-27-15-8-9-19(20(24)13-15)23-22-18(17-6-2-3-7-21(17)25-22)10-11-26(23)14-16-5-4-12-28-16/h2-9,12-13,23,25H,10-11,14H2,1H3
• InChIKey: LYZCDRRWCPSTPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.2693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.332386
• LogD (pH = 7.4): 4.5241985
• Log P: 4.5272846
• 摩尔折射率: 106.8402 cm^3
• 极化性: 41.82557 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: 4.96
• LOG S: -4.72
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 3