8-fluoro-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 520022
• 分子式: C20H14FN3OS
• 平均质量: 363.4080632
• 单一同位素质量: 363.0841613
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H14FN3OS/c21-16-8-4-7-13-9-10-17(24-18(13)16)19(25)22-11-15-12-23-20(26-15)14-5-2-1-3-6-14/h1-10,12H,11H2,(H,22,25)
• InChIKey: MPQFJMZKPIKHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.78888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2740164
• LogD (pH = 7.4): 4.274242
• Log P: 4.274245
• 摩尔折射率: 108.5055 cm^3
• 极化性: 38.91908 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 4.35
• LOG S: -5.57
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4