3,5,7-trimethyl-2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 425650
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2nc(no2)CN2CCOCC2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c1-11-8-12(2)16-14(9-11)13(3)17(20-16)18-19-15(21-24-18)10-22-4-6-23-7-5-22/h8-9,20H,4-7,10H2,1-3H3
• InChIKey: FKAXKCSEOSZMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• 别名: 3,5,7-trimethyl-2-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 13.516429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3974822
• LogD (pH = 7.4): 3.44831
• Log P: 3.4489982
• 摩尔折射率: 104.9912 cm^3
• 极化性: 36.90999 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: 2.83
• LOG S: -2.98
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3