6-[(3-fluorophenyl)methoxy]-4-(1-hydroxypropan-2-yl)-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 560095
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1)C(CO)C
• Canonical SMILES: OCC(N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H29FN2O3/c1-18(16-27)26-14-22(29-17-20-8-5-9-21(24)12-20)13-25(23(28)15-26)11-10-19-6-3-2-4-7-19/h2-9,12,18,22,27H,10-11,13-17H2,1H3
• InChIKey: VLPNPWFBOWAZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-4-(1-hydroxypropan-2-yl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-4-(1-hydroxypropan-2-yl)-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-4-(2-hydroxy-1-methylethyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2309455
• LogD (pH = 7.4): 2.6061773
• Log P: 2.7566113
• Molar Refractivity: 111.3407 cm^3
• Polarizability: 43.147778 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -3.07
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8