7-hydroxy-4-[4-(pyridin-2-yl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 513335
• 分子式: C20H16N2O2
• 平均质量: 316.35324
• 单一同位素质量: 316.12117776
• SMILES: c12NC(=O)CC(c1ccc(c2)O)c1ccc(c2ncccc2)cc1
• Canonical SMILES: O=C1Nc2cc(O)ccc2C(C1)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H16N2O2/c23-15-8-9-16-17(12-20(24)22-19(16)11-15)13-4-6-14(7-5-13)18-3-1-2-10-21-18/h1-11,17,23H,12H2,(H,22,24)
• InChIKey: DERMASMHNSKTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-[4-(pyridin-2-yl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-[4-(pyridin-2-yl)phenyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-(4-pyridin-2-ylphenyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.201098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.415426
• LogD (pH = 7.4): 3.4420664
• Log P: 3.4492798
• 摩尔折射率: 93.4177 cm^3
• 极化性: 36.595596 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2