[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 653451
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H18ClN5O/c1-25(10-9-17-21-15-8-7-14(20)11-16(15)22-17)12-18-23-19(24-26-18)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,22)
• InChIKey: AFHAQMFYOBROJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1789572
• LogD (pH = 7.4): 3.9689612
• Log P: 4.221022
• 摩尔折射率: 112.3092 cm^3
• 极化性: 40.302868 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.45
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6