5-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 725003
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: N1(C(=O)c2c(nco2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ocnc1C
• InChI: InChI=1S/C22H18FN3O2/c1-13-21(28-12-24-13)22(27)26-11-10-15-14-6-3-5-9-18(14)25-19(15)20(26)16-7-2-4-8-17(16)23/h2-9,12,20,25H,10-11H2,1H3
• InChIKey: PGKVZANMLAGBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4-methyl-1,3-oxazole
• 别名: 1-(2-fluorophenyl)-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9745677
• LogD (pH = 7.4): 2.974568
• Log P: 2.974568
• 摩尔折射率: 103.4936 cm^3
• 极化性: 39.73941 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.5
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2