3-(2-{1-cyclohexyl-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: 732732
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C[n+]1noc(c1)[O-])C2C1CCCCC1
• Canonical SMILES: [O-]c1on[n+](c1)CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4O3/c26-18(12-24-13-19(27)28-23-24)25-11-10-16-15-8-4-5-9-17(15)22-20(16)21(25)14-6-2-1-3-7-14/h4-5,8-9,13-14,21-22H,1-3,6-7,10-12H2
• InChIKey: VFNIACMIQUPACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.46

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: -2.752223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.037196
• LogD (pH = 7.4): -1.0371971
• Log P: -1.0207711
• 摩尔折射率: 135.598 cm^3
• 极化性: 40.830715 Å^3
• 极化表面积: 89.07 Å^2