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

• ChemBase编号: 364479
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n1c(c(sc1CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1sc(c(n1)C)C)F
• InChI: InChI=1S/C18H20FN3O2S/c1-10-11(2)25-17(21-10)4-3-7-20-18(24)14-9-16(23)22-15-6-5-12(19)8-13(14)15/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: CBZSZUOADYPOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0568988
• LogD (pH = 7.4): 2.0581203
• Log P: 2.058136
• 摩尔折射率: 95.6113 cm^3
• 极化性: 35.51912 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: 2.37
• LOG S: -3.86
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5