2-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2H-pyran-5-carboxamide

• ChemBase编号: 549258
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(C(=O)NCCN2Cc3c(CC2)cccc3)coc(=O)cc1
• Canonical SMILES: O=c1ccc(co1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c20-16-6-5-15(12-22-16)17(21)18-8-10-19-9-7-13-3-1-2-4-14(13)11-19/h1-6,12H,7-11H2,(H,18,21)
• InChIKey: BQRWGBDXDXFIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-2H-pyran-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-oxopyran-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.384498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83796096
• LogD (pH = 7.4): 0.87803257
• Log P: 1.380816
• 摩尔折射率: 84.7549 cm^3
• 极化性: 32.06493 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.37
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4