4-(3-aminoazepane-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 502549
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2CC(N)CCCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: NC1CCCCN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-19-15-8-3-2-7-13(15)14(10-16(19)21)17(22)20-9-5-4-6-12(18)11-20/h2-3,7-8,10,12H,4-6,9,11,18H2,1H3
• InChIKey: OOBULCZDXFOWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminoazepane-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-(3-aminoazepane-1-carbonyl)-1-methylquinolin-2-one
• Synonyms: 4-[(3-aminoazepan-1-yl)carbonyl]-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2737136
• LogD (pH = 7.4): -1.2732184
• Log P: 0.70585454
• Molar Refractivity: 85.7719 cm^3
• Polarizability: 32.88105 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -1.98
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 1