3-{2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 359541
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)C[n+]1noc(c1)[O-]
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C23H22N4O4/c1-2-30-16-9-7-15(8-10-16)23-22-18(17-5-3-4-6-19(17)24-22)11-12-27(23)20(28)13-26-14-21(29)31-25-26/h3-10,14,23-24H,2,11-13H2,1H3
• InChIKey: KQCUJCGIOFDJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7452252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2278694
• LogD (pH = 7.4): -1.2278705
• Log P: -1.2099385
• 摩尔折射率: 145.6774 cm^3
• 极化性: 44.459213 Å^3
• 极化表面积: 98.3 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.27
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4