N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-6-fluoro-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 337181
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H18FN3O2S/c1-9(17-10(2)25-11(3)20-17)22(4)18(24)14-8-16(23)21-15-6-5-12(19)7-13(14)15/h5-9H,1-4H3,(H,21,23)
• InChIKey: NKKNOUPRVUZSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.670485
• LogD (pH = 7.4): 2.6737268
• Log P: 2.6737685
• 摩尔折射率: 96.4001 cm^3
• 极化性: 35.335827 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3