6-methoxy-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 338152
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: C1(C(=O)N2CCN(c3nccs3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H20N4O3S/c1-25-12-2-3-15-13(10-12)14(11-16(23)20-15)17(24)21-5-7-22(8-6-21)18-19-4-9-26-18/h2-4,9-10,14H,5-8,11H2,1H3,(H,20,23)
• InChIKey: KKUUNURGEMCKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3016424
• LogD (pH = 7.4): 1.3033621
• Log P: 1.3033842
• Molar Refractivity: 99.7349 cm^3
• Polarizability: 37.094414 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.5
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3