N-{2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]quinolin-6-yl}acetamide

• ChemBase ID: 782272
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CCC1)C1CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-16(27)23-19-8-9-21-18(14-19)6-7-20(24-21)15-25-10-3-11-26(13-12-25)22(28)17-4-2-5-17/h6-9,14,17H,2-5,10-13,15H2,1H3,(H,23,27)
• InChIKey: SDOJXPHZAXTNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]quinolin-6-yl}acetamide
• IUPAC Traditional name: N-{2-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]quinolin-6-yl}acetamide
• Synonyms: N-(2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}quinolin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3564493
• LogD (pH = 7.4): 1.6355107
• Log P: 1.7498181
• Molar Refractivity: 110.0497 cm^3
• Polarizability: 43.358192 Å^3
• Polar Surface Area: 65.54 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: 1.63
• LOG S: -3.37
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4