6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 620504
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(noc1c1cc2c3c([nH]c2cc1)CCCC3)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H19N3O2/c1-2-4-15-13(3-1)14-9-11(5-6-16(14)19-15)18-20-17(21-23-18)12-7-8-22-10-12/h5-6,9,12,19H,1-4,7-8,10H2
• InChIKey: HDOCEAHVGFWEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.406033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6054761
• LogD (pH = 7.4): 3.6054764
• Log P: 3.6054764
• 摩尔折射率: 98.996 cm^3
• 极化性: 34.651295 Å^3
• 极化表面积: 63.94 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 2