{1-[7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 830429
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: C(=O)(c1c2c(nc(c1)c1occc1)c(c(cc2)Cl)C)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccco1
• InChI: InChI=1S/C20H17ClN2O3/c1-12-16(21)7-6-14-15(20(25)23-8-2-4-13(23)11-24)10-17(22-19(12)14)18-5-3-9-26-18/h2-7,9-10,13,24H,8,11H2,1H3
• InChIKey: QICOVXXCHLNCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: {1-[7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• 别名: (1-{[7-chloro-2-(2-furyl)-8-methyl-4-quinolinyl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.73

JChem

• 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
• LogD (pH = 5.5): 3.3650367
• LogD (pH = 7.4): 3.365037
• Log P: 3.365037
• 摩尔折射率: 100.1643 cm^3
• 极化性: 40.09068 Å^3
• 极化表面积: 66.57 Å^2