N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 578751
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1sc2c(n1)CCC2)F
• InChI: InChI=1S/C18H18FN3O2S/c19-10-4-5-13-11(8-10)12(9-16(23)21-13)18(24)20-7-6-17-22-14-2-1-3-15(14)25-17/h4-5,8,12H,1-3,6-7,9H2,(H,20,24)(H,21,23)
• InChIKey: UXNJUGHJGPKOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][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: 13.815419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0054889
• LogD (pH = 7.4): 2.0062745
• Log P: 2.0062847
• 摩尔折射率: 93.604 cm^3
• 极化性: 34.8077 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: 2.36
• LOG S: -3.84
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4