N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 530183
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-5-8-19-17(11-14)18(12-20(25)22-19)21(26)24(10-9-23(3)4)13-16-7-6-15(2)27-16/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,25)
• InChIKey: OZBOBXUNOLGYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-6-methyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6900608
• LogD (pH = 7.4): 2.4455256
• Log P: 3.5439203
• Molar Refractivity: 112.5131 cm^3
• Polarizability: 41.697044 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.65
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6