6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 359315
• 分子式: C20H16FN3O2S
• 平均质量: 381.4233432
• 单一同位素质量: 381.09472599
• SMILES: c1(ncc(s1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)c1ccccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cnc(s1)c1ccccc1)F
• InChI: InChI=1S/C20H16FN3O2S/c21-13-6-7-17-15(8-13)16(9-18(25)24-17)19(26)22-10-14-11-23-20(27-14)12-4-2-1-3-5-12/h1-8,11,16H,9-10H2,(H,22,26)(H,24,25)
• InChIKey: RAOVQUQKWMGVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.784636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.839046
• LogD (pH = 7.4): 2.8392713
• Log P: 2.8392744
• 摩尔折射率: 112.0678 cm^3
• 极化性: 38.535168 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.43
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4