1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 767927
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)COCC2OCCCC2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C19H27FN2O3/c20-16-5-7-17(8-6-16)21-9-3-10-22(12-11-21)19(23)15-24-14-18-4-1-2-13-25-18/h5-8,18H,1-4,9-15H2
• InChIKey: IYLGJLTXFKXOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• Synonyms: 1-(4-fluorophenyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Log P: 2.0470014
• Molar Refractivity: 95.1988 cm^3
• Polarizability: 36.237984 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.807001
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0232673
• LogD (pH = 7.4): 2.0466945

供应商提供(Chembridge)

• Log P: 2.05
• LOG S: -3.51
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0