1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 503414
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(Cc2nc3c(cc(cc3)OCC)cc2)CCC(=O)NCC1C
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H23N3O2/c1-3-23-16-6-7-17-14(10-16)4-5-15(20-17)12-21-9-8-18(22)19-11-13(21)2/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: ZFRMYLYXZKEEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[(6-ethoxyquinolin-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3003315
• LogD (pH = 7.4): 1.3526933
• Log P: 1.7296854
• Molar Refractivity: 89.1643 cm^3
• Polarizability: 36.20605 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.41
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4