7-fluoro-2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 487663
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c12c(c(C(=O)NCCCc3c(ncs3)C)cc(n1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCCc1scnc1C)C
• InChI: InChI=1S/C18H18FN3OS/c1-11-8-15(14-6-5-13(19)9-16(14)22-11)18(23)20-7-3-4-17-12(2)21-10-24-17/h5-6,8-10H,3-4,7H2,1-2H3,(H,20,23)
• InChIKey: LQGNYFMKHCRXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.048855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8579884
• LogD (pH = 7.4): 2.859574
• Log P: 2.8595943
• 摩尔折射率: 92.4689 cm^3
• 极化性: 35.85039 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.9
• LOG S: -4.18
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5