1-(8-chloroquinoline-2-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 325889
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: n1c(C(=O)N2CCC(N(C)C)CCC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H22ClN3O/c1-21(2)14-6-4-11-22(12-10-14)18(23)16-9-8-13-5-3-7-15(19)17(13)20-16/h3,5,7-9,14H,4,6,10-12H2,1-2H3
• InChIKey: KAOMLQGSZXMOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloroquinoline-2-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(8-chloroquinoline-2-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(8-chloro-2-quinolinyl)carbonyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -2.95
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.47381458
• LogD (pH = 7.4): 0.5980854
• Log P: 2.9629567
• Molar Refractivity: 93.3796 cm^3
• Polarizability: 37.202007 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3