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

• ChemBase编号: 492855
• 分子式: C22H15N7O
• 平均质量: 393.4008
• 单一同位素质量: 393.13380814
• SMILES: n1c(c2nnn(c2)Cc2c3c(ccc2)cccc3)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: c1cc2ccccc2c(c1)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H15N7O/c1-2-7-17-14(4-1)5-3-6-16(17)11-29-12-20(26-28-29)22-25-21(27-30-22)15-8-9-18-19(10-15)24-13-23-18/h1-10,12-13H,11H2,(H,23,24)
• InChIKey: GGUIPUCHJMJTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[1-(naphthalen-1-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(1-naphthylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.195608
• LogD (pH = 7.4): 4.445384
• Log P: 4.450132
• 摩尔折射率: 144.0485 cm^3
• 极化性: 45.176956 Å^3
• 极化表面积: 98.31 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: 3.72
• LOG S: -6.36
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 4