N,2-dimethyl-N-(quinolin-5-ylmethyl)oxane-2-carboxamide

• ChemBase ID: 671983
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)C1(OCCCC1)C
• Canonical SMILES: CN(C(=O)C1(C)CCCCO1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H22N2O2/c1-18(10-3-4-12-22-18)17(21)20(2)13-14-7-5-9-16-15(14)8-6-11-19-16/h5-9,11H,3-4,10,12-13H2,1-2H3
• InChIKey: AVRQJMGENIOACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(quinolin-5-ylmethyl)oxane-2-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-(quinolin-5-ylmethyl)oxane-2-carboxamide
• Synonyms: N,2-dimethyl-N-(5-quinolinylmethyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6020734
• LogD (pH = 7.4): 2.6199255
• Log P: 2.6201584
• Molar Refractivity: 85.8472 cm^3
• Polarizability: 34.700623 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.85
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3