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

• ChemBase编号: 555147
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1ccc(o1)c1nc2c(n1C)cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C19H21N5O2/c1-4-24(12-18-20-13(2)26-22-18)11-14-9-10-17(25-14)19-21-15-7-5-6-8-16(15)23(19)3/h5-10H,4,11-12H2,1-3H3
• InChIKey: ZQJOGADKJJZTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.57984
• LogD (pH = 7.4): 3.0147939
• Log P: 3.0242655
• 摩尔折射率: 109.7066 cm^3
• 极化性: 38.902847 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.17
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6