(1H-1,3-benzodiazol-2-ylmethyl)(ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 501117
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1COC)CN(Cc1nc2c([nH]1)cccc2)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C15H19N5O2/c1-3-20(9-15-18-14(10-21-2)19-22-15)8-13-16-11-6-4-5-7-12(11)17-13/h4-7H,3,8-10H2,1-2H3,(H,16,17)
• InChIKey: LGPKFSSARAVPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4672301
• LogD (pH = 7.4): 1.7381171
• Log P: 1.7429284
• 摩尔折射率: 83.2203 cm^3
• 极化性: 32.60669 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.09
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7