1-[2-(4-methylphenyl)quinoline-4-carbonyl]azetidine-2-carboxylic acid

• ChemBase编号: 430200
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2ccc(cc2)C)C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C21H18N2O3/c1-13-6-8-14(9-7-13)18-12-16(15-4-2-3-5-17(15)22-18)20(24)23-11-10-19(23)21(25)26/h2-9,12,19H,10-11H2,1H3,(H,25,26)
• InChIKey: AEYKHSDIPYULRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylphenyl)quinoline-4-carbonyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[2-(4-methylphenyl)quinoline-4-carbonyl]azetidine-2-carboxylic acid
• 别名: 1-{[2-(4-methylphenyl)-4-quinolinyl]carbonyl}-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8535907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.886196
• LogD (pH = 7.4): 0.3084007
• Log P: 3.427168
• 摩尔折射率: 97.3828 cm^3
• 极化性: 39.66077 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.48
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3