3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 396714
• 分子式: C15H11N5O2
• 平均质量: 293.28014
• 单一同位素质量: 293.09127462
• SMILES: n1c(noc1C1NC(=O)c2c(C1)cccc2)c1nnccc1
• Canonical SMILES: O=C1NC(Cc2c1cccc2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H11N5O2/c21-14-10-5-2-1-4-9(10)8-12(17-14)15-18-13(20-22-15)11-6-3-7-16-19-11/h1-7,12H,8H2,(H,17,21)
• InChIKey: PYMPKJAHEWJKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.349332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.278786
• LogD (pH = 7.4): 1.2787876
• Log P: 1.2787877
• 摩尔折射率: 90.3892 cm^3
• 极化性: 29.360283 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.78
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2