N-(2-hydroxy-1-phenylethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 376084
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(C(=O)NC(c2ccccc2)CO)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OCC(c1ccccc1)NC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N2O3/c21-11-16(12-6-2-1-3-7-12)20-18(23)15-10-19-17(22)14-9-5-4-8-13(14)15/h1-10,16,21H,11H2,(H,19,22)(H,20,23)
• InChIKey: QROJWHMABQNKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-1-phenylethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-1-phenylethyl)-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(2-hydroxy-1-phenylethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.580847
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.326188
• LogD (pH = 7.4): 1.3261632
• Log P: 1.3261886
• 摩尔折射率: 86.729 cm^3
• 极化性: 32.88255 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4