1-[1-(4-ethoxyphenyl)-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: 328950
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cc1nonc1C)C2c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C24H24N4O3/c1-3-30-17-10-8-16(9-11-17)24-23-19(18-6-4-5-7-20(18)25-23)12-13-28(24)22(29)14-21-15(2)26-31-27-21/h4-11,24-25H,3,12-14H2,1-2H3
• InChIKey: ZZCUACGQIWHHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 1-(4-ethoxyphenyl)-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: 15.180309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.123971
• LogD (pH = 7.4): 3.123971
• Log P: 3.123971
• 摩尔折射率: 117.9521 cm^3
• 极化性: 45.62582 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.37
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3