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

• ChemBase编号: 817831
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H16ClN5O/c1-24(10-16-20-14-7-2-3-8-15(14)21-16)11-17-22-18(23-25-17)12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3,(H,20,21)
• InChIKey: OMJCYODSVAOVRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6424243
• LogD (pH = 7.4): 4.022498
• Log P: 4.030242
• 摩尔折射率: 107.6098 cm^3
• 极化性: 38.536316 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.33
• LOG S: -3.85
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5