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

• ChemBase编号: 570665
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(Cc1nc(no1)CCc1ccccc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H20ClN5O/c1-26(12-19-22-16-9-8-15(21)11-17(16)23-19)13-20-24-18(25-27-20)10-7-14-5-3-2-4-6-14/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,22,23)
• InChIKey: YPWYROLWCUQMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 4.22227
• LogD (pH = 7.4): 4.4102263
• Log P: 4.413259
• 摩尔折射率: 106.146 cm^3
• 极化性: 41.37978 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.5
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7