2-(oxolan-3-ylmethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 339252
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H20N2O/c1-2-4-15-13(3-1)14-10-18(7-5-16(14)17-15)9-12-6-8-19-11-12/h1-4,12,17H,5-11H2
• InChIKey: SDDCQBREURKQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-3-ylmethyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-(oxolan-3-ylmethyl)-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 2-(tetrahydro-3-furanylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0768849
• LogD (pH = 7.4): 0.6809958
• Log P: 1.7633677
• 摩尔折射率: 77.5784 cm^3
• 极化性: 30.987783 Å^3
• 极化表面积: 28.26 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: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.76
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 2