1-methyl-6-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 746313
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(onc1CN1CCOCC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H18N4O2/c1-19-5-4-12-2-3-13(10-14(12)19)16-17-15(18-22-16)11-20-6-8-21-9-7-20/h2-5,10H,6-9,11H2,1H3
• InChIKey: QJUMWAPEMDIYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 1-methyl-6-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 1-methyl-6-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.252806
• LogD (pH = 7.4): 2.3087747
• Log P: 2.309537
• 摩尔折射率: 94.8868 cm^3
• 极化性: 33.380077 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.25
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3