N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)quinoline-8-carboxamide

• ChemBase编号: 537368
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(c1c2ncccc2ccc1)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccc2c1nccc2)Cc1ccccn1)CO
• InChI: InChI=1S/C20H21N3O2/c1-2-17(14-24)23(13-16-9-3-4-11-21-16)20(25)18-10-5-7-15-8-6-12-22-19(15)18/h3-12,17,24H,2,13-14H2,1H3
• InChIKey: SQLRROLARQJQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)quinoline-8-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)quinoline-8-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)quinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2472522
• LogD (pH = 7.4): 2.265918
• Log P: 2.266161
• 摩尔折射率: 96.0197 cm^3
• 极化性: 38.31179 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.93
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6