7-butoxy-4-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 770013
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12NC(=O)CC(c1ccc(c2)OCCCC)c1cnc(nc1)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)NC(=O)CC2c1cnc(nc1)OC
• InChI: InChI=1S/C18H21N3O3/c1-3-4-7-24-13-5-6-14-15(9-17(22)21-16(14)8-13)12-10-19-18(23-2)20-11-12/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,21,22)
• InChIKey: HHMCOMIKQVCXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-4-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-butoxy-4-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-butoxy-4-(2-methoxypyrimidin-5-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7012677
• LogD (pH = 7.4): 2.7012737
• Log P: 2.7012742
• Molar Refractivity: 92.2398 cm^3
• Polarizability: 34.69775 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.16
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6