4-(oxane-4-carbonyl)-2-(3-phenylpropyl)morpholine

• ChemBase ID: 523007
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(=O)C2CCOCC2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCOCC1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27NO3/c21-19(17-9-12-22-13-10-17)20-11-14-23-18(15-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2
• InChIKey: HKJBPSOVIMRRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxane-4-carbonyl)-2-(3-phenylpropyl)morpholine
• IUPAC Traditional name: 4-(oxane-4-carbonyl)-2-(3-phenylpropyl)morpholine
• Synonyms: 2-(3-phenylpropyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.581607
• LogD (pH = 7.4): 2.5816078
• Log P: 2.5816078
• Molar Refractivity: 90.3243 cm^3
• Polarizability: 35.326492 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: 1.81
• LOG S: -2.66
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5