6-fluoro-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 637639
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)CCOC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1sccc1C
• InChI: InChI=1S/C19H21FN2O3S/c1-12-5-8-26-17(12)11-22(6-7-25-2)19(24)15-10-18(23)21-16-4-3-13(20)9-14(15)16/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,21,23)
• InChIKey: BKMIYODKCJLSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6262753
• LogD (pH = 7.4): 2.626275
• Log P: 2.6262753
• 摩尔折射率: 99.845 cm^3
• 极化性: 37.164047 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 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: -4.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6