6-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 729174
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(C(=O)N2CCN(CCC2)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C17H23N3O3/c1-19-6-3-7-20(9-8-19)17(22)14-11-16(21)18-15-5-4-12(23-2)10-13(14)15/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,18,21)
• InChIKey: WVGIAANOZCYIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.266773
• LogD (pH = 7.4): -0.5124218
• Log P: 0.12918094
• Molar Refractivity: 89.4201 cm^3
• Polarizability: 33.743526 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.13
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2