5-(5-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 399081
• 分子式: C19H15N7O2
• 平均质量: 373.3681
• 单一同位素质量: 373.12872276
• SMILES: n1c(c2nnn(c2)Cc2ccc(cc2)OC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H15N7O2/c1-27-14-5-2-12(3-6-14)9-26-10-17(23-25-26)19-22-18(24-28-19)13-4-7-15-16(8-13)21-11-20-15/h2-8,10-11H,9H2,1H3,(H,20,21)
• InChIKey: AFJWFJBVAURBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-(5-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.502999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9986541
• LogD (pH = 7.4): 3.24843
• Log P: 3.2531776
• 摩尔折射率: 134.0615 cm^3
• 极化性: 40.142414 Å^3
• 极化表面积: 107.54 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: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.97
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 5