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

• ChemBase编号: 484366
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c12C(C(=O)NCCCc3c(ncs3)C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1scnc1C)F
• InChI: InChI=1S/C17H18FN3O2S/c1-10-15(24-9-20-10)3-2-6-19-17(23)13-8-16(22)21-14-5-4-11(18)7-12(13)14/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: UWMFMYZFMFFNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.812139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6787679
• LogD (pH = 7.4): 1.6790997
• Log P: 1.6791041
• 摩尔折射率: 91.0677 cm^3
• 极化性: 33.76723 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.89
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5