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

• ChemBase编号: 426263
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2nc(no2)CN2CCOCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C17H20N4O2/c1-11-3-4-14-13(9-11)12(2)16(18-14)17-19-15(20-23-17)10-21-5-7-22-8-6-21/h3-4,9,18H,5-8,10H2,1-2H3
• InChIKey: BWYFFGPOHKAMBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8984964
• LogD (pH = 7.4): 2.9485142
• Log P: 2.9491913
• 摩尔折射率: 99.95 cm^3
• 极化性: 35.14554 Å^3
• 极化表面积: 67.18 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: 1
• Log P: 2.37
• LOG S: -2.49
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3