1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]azepane-2-carboxamide

• ChemBase ID: 418198
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H31N3O/c1-22-14-6-2-3-12-19(22)20(24)21-13-8-16-23-15-7-10-17-9-4-5-11-18(17)23/h4-5,9,11,19H,2-3,6-8,10,12-16H2,1H3,(H,21,24)
• InChIKey: BXFCMBGQDIYBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]azepane-2-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.025897523
• LogD (pH = 7.4): 2.08305
• Log P: 3.045959
• Molar Refractivity: 100.5735 cm^3
• Polarizability: 38.459396 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.16
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5