2-[5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 529661
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1nc(no1)c1nccnc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C19H18N6O2/c1-26-12-2-3-15-13(8-12)14-10-25(7-4-16(14)22-15)11-18-23-19(24-27-18)17-9-20-5-6-21-17/h2-3,5-6,8-9,22H,4,7,10-11H2,1H3
• InChIKey: GSZSZPROWPPFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 8-methoxy-2-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.23925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1945074
• LogD (pH = 7.4): 1.5160311
• Log P: 1.5221479
• 摩尔折射率: 110.7289 cm^3
• 极化性: 39.33216 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 3