8-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-7-carboxamide

• ChemBase编号: 554238
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(c2ncccc2cc1)O
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(c1O)nccc2)C)c1ccccn1
• InChI: InChI=1S/C19H19N3O3/c1-22(16(12-25-2)15-7-3-4-10-20-15)19(24)14-9-8-13-6-5-11-21-17(13)18(14)23/h3-11,16,23H,12H2,1-2H3
• InChIKey: VSRPOLXTVVLMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-7-carboxamide
• IUPAC传统名: 8-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-7-carboxamide
• 别名: 8-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylquinoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7617297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5088527
• LogD (pH = 7.4): 2.37209
• Log P: 2.528581
• 摩尔折射率: 93.5543 cm^3
• 极化性: 37.13503 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.84
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5