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

• ChemBase编号: 682573
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(noc1CCC)CN(Cc1nc2c([nH]1)cccc2)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C16H21N5O/c1-3-7-16-19-15(20-22-16)11-21(4-2)10-14-17-12-8-5-6-9-13(12)18-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,17,18)
• InChIKey: JQCSWMMPZVHSBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8765209
• LogD (pH = 7.4): 3.0391455
• Log P: 3.0417073
• 摩尔折射率: 85.9948 cm^3
• 极化性: 33.680965 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.4
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7