8-chloro-2-(furan-2-yl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methylquinoline-4-carboxamide

• ChemBase编号: 427588
• 分子式: C19H17ClN2O4
• 平均质量: 372.80228
• 单一同位素质量: 372.08768471
• SMILES: C(=O)(c1c2c(nc(c1)c1occc1)c(Cl)ccc2)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1cc(nc2c1cccc2Cl)c1ccco1)C
• InChI: InChI=1S/C19H17ClN2O4/c1-22(15-9-25-10-16(15)23)19(24)12-8-14(17-6-3-7-26-17)21-18-11(12)4-2-5-13(18)20/h2-8,15-16,23H,9-10H2,1H3/t15-,16-/m0/s1
• InChIKey: NZRUXUULAMFDSB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-(furan-2-yl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methylquinoline-4-carboxamide
• IUPAC传统名: 8-chloro-2-(furan-2-yl)-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methylquinoline-4-carboxamide
• 别名: 8-chloro-2-(2-furyl)-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.726402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3371913
• LogD (pH = 7.4): 2.3371913
• Log P: 2.3371916
• 摩尔折射率: 95.5182 cm^3
• 极化性: 39.285362 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.77
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3