3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 410784
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)19(25)23-9-7-22(8-10-23)13-15-11-14-5-6-16(26-4)12-17(14)21-18(15)24/h5-6,11-12H,7-10,13H2,1-4H3,(H,21,24)
• InChIKey: PUMAUMPOXSVVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1023804
• LogD (pH = 7.4): 2.0857854
• Log P: 2.1365473
• Molar Refractivity: 103.6247 cm^3
• Polarizability: 39.090652 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.04
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4