5-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 819900
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1nc(no1)C
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1onc(n1)C
• InChI: InChI=1S/C22H21FN4O2/c1-13-24-20(29-26-13)12-27-10-9-16-15-5-3-4-6-19(15)25-21(16)22(27)17-8-7-14(28-2)11-18(17)23/h3-8,11,22,25H,9-10,12H2,1-2H3
• InChIKey: PFOUTCKCSGMKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-3-methyl-1,2,4-oxadiazole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8828294
• LogD (pH = 7.4): 3.8938532
• Log P: 3.8939955
• 摩尔折射率: 109.0168 cm^3
• 极化性: 41.831367 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.85
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4