N-cyclopentyl-N-[(2-methoxyphenyl)methyl]oxane-2-carboxamide

• ChemBase ID: 549927
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N(C(=O)C1OCCCC1)(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCCCO1)C1CCCC1
• InChI: InChI=1S/C19H27NO3/c1-22-17-11-5-2-8-15(17)14-20(16-9-3-4-10-16)19(21)18-12-6-7-13-23-18/h2,5,8,11,16,18H,3-4,6-7,9-10,12-14H2,1H3
• InChIKey: OGRRLVBQGDBVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]oxane-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]oxane-2-carboxamide
• Synonyms: N-cyclopentyl-N-(2-methoxybenzyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.95196
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2267685
• LogD (pH = 7.4): 3.2267685
• Log P: 3.2267685
• Molar Refractivity: 90.089 cm^3
• Polarizability: 35.383007 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: 2.74
• LOG S: -3.85
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5