[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 783230
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(C)C)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C18H25N5O/c1-6-16-21-22-17(24-16)10-23(11(2)3)9-15-19-14-8-7-12(4)13(5)18(14)20-15/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)
• InChIKey: XSLHUUMTMSQNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]isopropylamine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 12.073755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0224636
• LogD (pH = 7.4): 2.6582193
• Log P: 2.6769729
• 摩尔折射率: 96.0208 cm^3
• 极化性: 37.2089 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.33
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6