3-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 546964
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-25(13-17-7-3-2-4-8-17)22(11-18-9-5-6-10-19(18)12-22)16-23-20(27)14-26-15-21(28)29-24-26/h2-10,15H,11-14,16H2,1H3,(H-,23,24,27,28)
• InChIKey: CERPJBVCOIZIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{[({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7522373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6398764
• LogD (pH = 7.4): -0.6483824
• Log P: -0.6397676
• 摩尔折射率: 141.2686 cm^3
• 极化性: 41.956314 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.49
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 8