6-ethoxy-3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 657102
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2cc(OCC)ccc2[nH]c1=O
• InChI: InChI=1S/C20H27N3O4/c1-3-27-17-5-6-18-15(12-17)11-16(20(25)21-18)13-22-7-4-8-23(10-9-22)19(24)14-26-2/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,21,25)
• InChIKey: PGPHDOZBFUMAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0652275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3725805
• LogD (pH = 7.4): 0.24785393
• Log P: 0.579657
• Molar Refractivity: 105.9897 cm^3
• Polarizability: 39.79537 Å^3
• Polar Surface Area: 71.11 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: 1.83
• LOG S: -3.49
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6