3-(1,4-diazepane-1-carbonyl)-2,6-dimethylquinoline

• ChemBase ID: 698116
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(C(=O)N2CCCNCC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCNCCC1
• InChI: InChI=1S/C17H21N3O/c1-12-4-5-16-14(10-12)11-15(13(2)19-16)17(21)20-8-3-6-18-7-9-20/h4-5,10-11,18H,3,6-9H2,1-2H3
• InChIKey: YAJTWMABXJQQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-carbonyl)-2,6-dimethylquinoline
• IUPAC Traditional name: 3-(1,4-diazepane-1-carbonyl)-2,6-dimethylquinoline
• Synonyms: 3-(1,4-diazepan-1-ylcarbonyl)-2,6-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2965574
• LogD (pH = 7.4): 0.3514985
• Log P: 1.5977159
• Molar Refractivity: 84.1046 cm^3
• Polarizability: 33.334736 Å^3
• Polar Surface Area: 45.23 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: 1.91
• LOG S: -2.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1