N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide

• ChemBase ID: 450056
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N(C(=O)C1CCOCC1)(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C19H27NO3/c1-15-4-2-5-16(12-15)13-20(14-18-6-3-9-23-18)19(21)17-7-10-22-11-8-17/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3
• InChIKey: FEGGFBAWICIVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• Synonyms: N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4945526
• LogD (pH = 7.4): 2.494553
• Log P: 2.494553
• Molar Refractivity: 90.9185 cm^3
• Polarizability: 35.32257 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -2.98
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5