4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 865539
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2CCN(C(=O)C3CCC3)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O3/c1-22-18-9-3-2-8-16(18)17(14-19(22)25)21(27)24-11-5-10-23(12-13-24)20(26)15-6-4-7-15/h2-3,8-9,14-15H,4-7,10-13H2,1H3
• InChIKey: ZNWSAKKZOTXIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-1-methylquinolin-2-one
• Synonyms: 4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9510426
• LogD (pH = 7.4): 0.95104367
• Log P: 0.95104367
• Molar Refractivity: 103.1968 cm^3
• Polarizability: 39.21133 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.96
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2