N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 629029
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCC(=O)NC(=O)N1)C
• InChI: InChI=1S/C18H20N4O4/c1-22(17(24)13-6-8-15(23)21-18(25)20-13)10-11-5-7-14(26-2)16-12(11)4-3-9-19-16/h3-5,7,9,13H,6,8,10H2,1-2H3,(H2,20,21,23,25)
• InChIKey: PDCCCSTWSLBASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12982327
• LogD (pH = 7.4): 0.13021606
• Log P: 0.1302591
• Molar Refractivity: 92.9431 cm^3
• Polarizability: 37.107697 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.03
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4