{1-[2-(4-methylphenyl)quinoline-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 569446
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C22H20N2O2/c1-15-8-10-16(11-9-15)21-13-19(18-6-2-3-7-20(18)23-21)22(26)24-12-4-5-17(24)14-25/h2-11,13,17,25H,12,14H2,1H3
• InChIKey: ZBIHTHGOSDSNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(4-methylphenyl)quinoline-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: {1-[2-(4-methylphenyl)quinoline-4-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• 别名: (1-{[2-(4-methylphenyl)-4-quinolinyl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

JChem

• LogD (pH = 5.5): 3.7005365
• LogD (pH = 7.4): 3.7007432
• Log P: 3.7007458
• 摩尔折射率: 102.9686 cm^3
• 极化性: 41.43541 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.052186
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1