3-{[4-(dimethylamino)azepan-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 668154
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCC(N(C)C)CCC1
• Canonical SMILES: COc1cc2[nH]c(=O)c(cc2c(c1OC)OC)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-23(2)15-7-6-9-24(10-8-15)13-14-11-16-17(22-21(14)25)12-18(26-3)20(28-5)19(16)27-4/h11-12,15H,6-10,13H2,1-5H3,(H,22,25)
• InChIKey: NCGDTQREBPAYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(dimethylamino)azepan-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(dimethylamino)azepan-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[4-(dimethylamino)-1-azepanyl]methyl}-5,6,7-trimethoxy-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5624995
• LogD (pH = 7.4): -1.4137549
• Log P: 1.4918232
• Molar Refractivity: 112.6231 cm^3
• Polarizability: 42.60905 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -4.32
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 6