[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 564743
• 分子式: C25H22ClN5O
• 平均质量: 443.92808
• 单一同位素质量: 443.15128803
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22ClN5O/c1-31(15-22-27-20-13-12-19(26)14-21(20)28-22)16-23-29-25(30-32-23)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,24H,15-16H2,1H3,(H,27,28)
• InChIKey: HPDZQKRJXAZATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-(5-chloro-1H-benzimidazol-2-yl)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.379114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.500298
• LogD (pH = 7.4): 5.6838813
• Log P: 5.6868286
• 摩尔折射率: 126.2145 cm^3
• 极化性: 49.206696 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.73
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7