N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 574509
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C
• InChI: InChI=1S/C19H20FN3O2S/c1-11-6-7-26-18(11)16(23(2)3)10-21-19(25)14-9-17(24)22-15-8-12(20)4-5-13(14)15/h4-9,16H,10H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: BQXRMNRVFDVPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.978897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18135926
• LogD (pH = 7.4): 1.9542655
• Log P: 2.8768525
• 摩尔折射率: 102.4467 cm^3
• 极化性: 37.78274 Å^3
• 极化表面积: 61.44 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: 2.97
• LOG S: -4.46
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5