N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase ID: 696440
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(Oc1ccc2c(c1)cccc2)C)C
• InChI: InChI=1S/C21H27NO4/c1-16(26-19-8-7-17-5-3-4-6-18(17)13-19)20(24)22(2)14-21(15-23)9-11-25-12-10-21/h3-8,13,16,23H,9-12,14-15H2,1-2H3
• InChIKey: WGEOCIBTDQBVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(naphthalen-2-yloxy)propanamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-2-(naphthalen-2-yloxy)propanamide
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-2-(2-naphthyloxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.011225
• LogD (pH = 7.4): 2.011225
• Log P: 2.011225
• Molar Refractivity: 100.6318 cm^3
• Polarizability: 40.5547 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.33
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6