N-benzyl-N-(3-hydroxy-2-methylpropyl)quinoline-8-carboxamide

• ChemBase编号: 345783
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(C(=O)N(CC(CO)C)Cc2ccccc2)c2ncccc2ccc1
• Canonical SMILES: OCC(CN(C(=O)c1cccc2c1nccc2)Cc1ccccc1)C
• InChI: InChI=1S/C21H22N2O2/c1-16(15-24)13-23(14-17-7-3-2-4-8-17)21(25)19-11-5-9-18-10-6-12-22-20(18)19/h2-12,16,24H,13-15H2,1H3
• InChIKey: PGZOOHCMHQMQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)quinoline-8-carboxamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)quinoline-8-carboxamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)quinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.439425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0012932
• LogD (pH = 7.4): 3.0025315
• Log P: 3.0025473
• 摩尔折射率: 99.0378 cm^3
• 极化性: 39.23439 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.39
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6