N-methyl-N-(quinolin-5-ylmethyl)cyclohex-3-ene-1-carboxamide

• ChemBase ID: 370602
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)C1CC=CCC1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1CCC=CC1
• InChI: InChI=1S/C18H20N2O/c1-20(18(21)14-7-3-2-4-8-14)13-15-9-5-11-17-16(15)10-6-12-19-17/h2-3,5-6,9-12,14H,4,7-8,13H2,1H3
• InChIKey: YXZKNLFTAZYFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinolin-5-ylmethyl)cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-methyl-N-(quinolin-5-ylmethyl)cyclohex-3-ene-1-carboxamide
• Synonyms: N-methyl-N-(5-quinolinylmethyl)-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0326867
• LogD (pH = 7.4): 3.0505393
• Log P: 3.0507722
• Molar Refractivity: 85.112 cm^3
• Polarizability: 33.808052 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -3.5
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3