N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 658176
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H20N4O4/c1-11-5-6-12-3-2-4-14(16(12)20-11)26-10-9-19-17(24)13-7-8-15(23)22-18(25)21-13/h2-6,13H,7-10H2,1H3,(H,19,24)(H2,21,22,23,25)
• InChIKey: NAQKKPYYIQNVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.440871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.111298524
• LogD (pH = 7.4): 0.11511253
• Log P: 0.11520095
• Molar Refractivity: 92.1143 cm^3
• Polarizability: 37.034576 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.31
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5