1-[(2-fluorophenyl)methyl]-4-(2-methyloxane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 462852
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)C1(OCCCC1)C
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H27FN2O2/c1-19(9-4-5-14-24-19)18(23)22-11-6-10-21(12-13-22)15-16-7-2-3-8-17(16)20/h2-3,7-8H,4-6,9-15H2,1H3
• InChIKey: NANLXSKHFCKDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-(2-methyloxane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-(2-methyloxane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(2-fluorobenzyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0386078
• LogD (pH = 7.4): 2.3770323
• Log P: 2.512285
• Molar Refractivity: 93.0578 cm^3
• Polarizability: 35.894836 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -3.63