1-[4-(morpholin-4-yl)-3-(oxan-2-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 670938
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)CC1OCCCC1
• Canonical SMILES: CC(=O)c1ccc(c(c1)CC1CCCCO1)N1CCOCC1
• InChI: InChI=1S/C18H25NO3/c1-14(20)15-5-6-18(19-7-10-21-11-8-19)16(12-15)13-17-4-2-3-9-22-17/h5-6,12,17H,2-4,7-11,13H2,1H3
• InChIKey: YEDQFLBFKQDGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)-3-(oxan-2-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(morpholin-4-yl)-3-(oxan-2-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-morpholin-4-yl-3-(tetrahydro-2H-pyran-2-ylmethyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.564333
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.495007
• LogD (pH = 7.4): 2.495008
• Log P: 2.495008
• Molar Refractivity: 88.0982 cm^3
• Polarizability: 33.463867 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -2.98
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4