1-(2-methoxyquinoline-4-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 411622
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CCC(N(C)C)CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C19H25N3O2/c1-21(2)14-7-6-11-22(12-10-14)19(23)16-13-18(24-3)20-17-9-5-4-8-15(16)17/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3
• InChIKey: YCUAFTLGNSPMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.51

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.026931
• LogD (pH = 7.4): 0.044976298
• Log P: 2.409848
• Molar Refractivity: 95.7235 cm^3
• Polarizability: 37.841187 Å^3
• Polar Surface Area: 45.67 Å^2