1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 610517
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: c12C(N(C(=O)Cc3nonc3C)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C23H21FN4O3/c1-13-20(27-31-26-13)12-21(29)28-10-9-16-15-5-3-4-6-19(15)25-22(16)23(28)17-8-7-14(30-2)11-18(17)24/h3-8,11,23,25H,9-10,12H2,1-2H3
• InChIKey: SLNJQBOCFHGXJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.909865
• LogD (pH = 7.4): 2.909865
• Log P: 2.909865
• 摩尔折射率: 113.4199 cm^3
• 极化性: 43.455868 Å^3
• 极化表面积: 84.25 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: 4.37
• LOG S: -5.09
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3