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

• ChemBase编号: 608842
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(noc1C)CN(Cc1c2[nH]ccc2ccc1)CC
• Canonical SMILES: CCN(Cc1cccc2c1[nH]cc2)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N4O/c1-3-19(10-14-17-11(2)20-18-14)9-13-6-4-5-12-7-8-16-15(12)13/h4-8,16H,3,9-10H2,1-2H3
• InChIKey: UVKAJOVHFIEQBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.7547866
• LogD (pH = 7.4): 2.5672476
• Log P: 2.598827
• 摩尔折射率: 79.6159 cm^3
• 极化性: 30.889656 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.12616
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.3
• LOG S: -2.12
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4