3-phenyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 821824
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1nc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H18N4O/c1-2-6-14(7-3-1)20-22-19(25-23-20)13-24-11-10-18-16(12-24)15-8-4-5-9-17(15)21-18/h1-9,21H,10-13H2
• InChIKey: QWOBZKRPWWUZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-phenyl-5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1,2,4-oxadiazole
• 别名: 2-[(3-phenyl-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: 15.916101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1945229
• LogD (pH = 7.4): 3.7824414
• Log P: 3.7986531
• 摩尔折射率: 108.9515 cm^3
• 极化性: 38.634537 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.02
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3