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

• ChemBase编号: 564439
• 分子式: C18H11ClFN7O
• 平均质量: 395.7776432
• 单一同位素质量: 395.06976391
• SMILES: n1c(c2nnn(c2)Cc2c(cc(cc2)F)Cl)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H11ClFN7O/c19-13-6-12(20)3-1-11(13)7-27-8-16(24-26-27)18-23-17(25-28-18)10-2-4-14-15(5-10)22-9-21-14/h1-6,8-9H,7H2,(H,21,22)
• InChIKey: KFHKYDSWWIMNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{1-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)-1H-1,3-benzodiazole
• 别名: 5-{5-[1-(2-chloro-4-fluorobenzyl)-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): 3.9058971
• LogD (pH = 7.4): 4.155673
• Log P: 4.160421
• 摩尔折射率: 132.6195 cm^3
• 极化性: 39.185986 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: 2.69
• LOG S: -4.38
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 4