N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 780354
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c2c([nH]c1CCNc1oc(nn1)CC)ccc(c2C)C
• Canonical SMILES: CCc1nnc(o1)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C15H19N5O/c1-4-13-19-20-15(21-13)16-8-7-12-17-11-6-5-9(2)10(3)14(11)18-12/h5-6H,4,7-8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: ZRGXZEXWVDXTNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.853351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2140508
• LogD (pH = 7.4): 2.193855
• Log P: 2.2830675
• 摩尔折射率: 83.3502 cm^3
• 极化性: 31.215118 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.63
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5