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

• ChemBase编号: 831859
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: n1c(noc1C)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Cc1onc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C13H15N5O/c1-9-14-13(17-19-9)8-18(2)7-12-15-10-5-3-4-6-11(10)16-12/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: FLNSYPBKFWNIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4737333
• LogD (pH = 7.4): 1.6204373
• Log P: 1.6227142
• 摩尔折射率: 72.0183 cm^3
• 极化性: 28.153421 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.45
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4