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

• ChemBase编号: 558284
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1sc(c(n1)C)C)F
• InChI: InChI=1S/C17H18FN3O2S/c1-9-10(2)24-16(20-9)5-6-19-17(23)13-8-15(22)21-14-4-3-11(18)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: FYCMZXZULMCYIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.823438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7683054
• LogD (pH = 7.4): 1.76946
• Log P: 1.7694749
• 摩尔折射率: 90.8563 cm^3
• 极化性: 33.69144 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: 2.15
• LOG S: -3.57
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4