4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 821907
• Molecular Formular: C19H26FN3O3
• Molecular Mass: 363.4264432
• Monoisotopic Mass: 363.19581993
• SMILES: C1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-12-11-23-14-15(13-18(23)24)19(25)22-8-2-7-21(9-10-22)17-5-3-16(20)4-6-17/h3-6,15H,2,7-14H2,1H3
• InChIKey: GTOBKMIQXLPLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-1-(2-methoxyethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5333145
• LogD (pH = 7.4): 0.55674714
• Log P: 0.5570542
• Molar Refractivity: 97.53 cm^3
• Polarizability: 36.780437 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.7
• LOG S: -2.45
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5