6-methoxy-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 856722
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: C1(C(=O)N2CCN(C(=O)COC)CCC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C19H25N3O5/c1-26-12-18(24)21-6-3-7-22(9-8-21)19(25)15-11-17(23)20-16-5-4-13(27-2)10-14(15)16/h4-5,10,15H,3,6-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: TYJJOQHRMNOZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8180463
• LogD (pH = 7.4): -0.81804633
• Log P: -0.8180463
• Molar Refractivity: 100.1447 cm^3
• Polarizability: 37.863293 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.22
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4