N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase ID: 596564
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1)C1OCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1)C1CCCO1
• InChI: InChI=1S/C22H31NO4/c1-22(14-25-15-22)16-27-19-9-4-6-17(12-19)13-23(18-7-2-3-8-18)21(24)20-10-5-11-26-20/h4,6,9,12,18,20H,2-3,5,7-8,10-11,13-16H2,1H3
• InChIKey: CAVUGBAXVVAPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)oxolane-2-carboxamide
• Synonyms: N-cyclopentyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.877401
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0046651
• LogD (pH = 7.4): 3.0046651
• Log P: 3.0046651
• Molar Refractivity: 103.6696 cm^3
• Polarizability: 40.875816 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -2.79
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7