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

• ChemBase编号: 544002
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: n1c(noc1CNCc1nc2c([nH]1)cc(cc2)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H16ClN5O/c1-11-4-2-3-5-13(11)18-23-17(25-24-18)10-20-9-16-21-14-7-6-12(19)8-15(14)22-16/h2-8,20H,9-10H2,1H3,(H,21,22)
• InChIKey: QAUGLBYRVODMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(6-chloro-1H-benzimidazol-2-yl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.123319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7619224
• LogD (pH = 7.4): 4.1150966
• Log P: 4.122093
• 摩尔折射率: 107.3563 cm^3
• 极化性: 38.460045 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.93
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5