1-[2-(2-phenylethyl)morpholin-4-yl]pent-4-en-1-one

• ChemBase ID: 353849
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1(C(=O)CCC=C)CC(OCC1)CCc1ccccc1
• Canonical SMILES: C=CCCC(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H23NO2/c1-2-3-9-17(19)18-12-13-20-16(14-18)11-10-15-7-5-4-6-8-15/h2,4-8,16H,1,3,9-14H2
• InChIKey: MKDXZCPNMYFGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-phenylethyl)morpholin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[2-(2-phenylethyl)morpholin-4-yl]pent-4-en-1-one
• Synonyms: 4-(4-pentenoyl)-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.0017185
• Log P: 3.0017185
• Molar Refractivity: 80.8456 cm^3
• Polarizability: 31.443478 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0017183

供应商提供(Chembridge)

• Log P: 2.76
• LOG S: -3.2
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0