6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 704942
• Molecular Formular: C21H28FN3O4
• Molecular Mass: 405.4631232
• Monoisotopic Mass: 405.20638461
• SMILES: N1(C(=O)C2CC(=O)NC2)CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C1CNC(=O)C1)C
• InChI: InChI=1S/C21H28FN3O4/c1-14(2)9-24-10-17(29-13-15-5-3-4-6-18(15)22)11-25(12-20(24)27)21(28)16-7-19(26)23-8-16/h3-6,14,16-17H,7-13H2,1-2H3,(H,23,26)
• InChIKey: USAUWPCLKOKBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-[(5-oxo-3-pyrrolidinyl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51058984
• LogD (pH = 7.4): 0.5105898
• Log P: 0.51058984
• Molar Refractivity: 104.9775 cm^3
• Polarizability: 40.55374 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -0.53
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5