3-{2-[1-(2-fluoro-4-methoxyphenyl)-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: 332377
• 分子式: C22H19FN4O4
• 平均质量: 422.4090632
• 单一同位素质量: 422.13903333
• SMILES: c12C(N(C(=O)C[n+]3noc(c3)[O-])CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C22H19FN4O4/c1-30-13-6-7-16(17(23)10-13)22-21-15(14-4-2-3-5-18(14)24-21)8-9-27(22)19(28)11-26-12-20(29)31-25-26/h2-7,10,12,22,24H,8-9,11H2,1H3
• InChIKey: JIISQHUQLZUOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-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: -2.7452424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4419755
• LogD (pH = 7.4): -1.4419765
• Log P: -1.423916
• 摩尔折射率: 141.1452 cm^3
• 极化性: 42.31752 Å^3
• 极化表面积: 98.3 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.09
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4