ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](1H-indol-7-ylmethyl)amine

• ChemBase编号: 667758
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nnc(o1)CC)CN(Cc1c2[nH]ccc2ccc1)CC
• Canonical SMILES: CCN(Cc1cccc2c1[nH]cc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H20N4O/c1-3-14-18-19-15(21-14)11-20(4-2)10-13-7-5-6-12-8-9-17-16(12)13/h5-9,17H,3-4,10-11H2,1-2H3
• InChIKey: XONJIAWDHNZLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](1H-indol-7-ylmethyl)amine
• IUPAC传统名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](1H-indol-7-ylmethyl)amine
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(1H-indol-7-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.126158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42599526
• LogD (pH = 7.4): 1.8158723
• Log P: 1.9728924
• 摩尔折射率: 84.3686 cm^3
• 极化性: 32.73406 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.68
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6