[1-(7-fluoro-2-methylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase编号: 856580
• 分子式: C16H15FN2O2
• 平均质量: 286.3009032
• 单一同位素质量: 286.11175595
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C16H15FN2O2/c1-10-7-14(13-5-4-11(17)8-15(13)18-10)16(21)19-6-2-3-12(19)9-20/h2-5,7-8,12,20H,6,9H2,1H3
• InChIKey: FNBBFEURKAVSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(7-fluoro-2-methylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC传统名: [1-(7-fluoro-2-methylquinoline-4-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: {1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4272406
• LogD (pH = 7.4): 1.4283072
• Log P: 1.4283208
• 摩尔折射率: 77.9711 cm^3
• 极化性: 30.052849 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2