methyl 5-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-5-oxopentanoate

• ChemBase ID: 733163
• Molecular Formular: C21H29FN2O4
• Molecular Mass: 392.4643632
• Monoisotopic Mass: 392.21113564
• SMILES: N1(C(CN(C(=O)CCCC(=O)OC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O4/c1-15(2)18-14-23(19(25)5-4-6-21(27)28-3)12-11-20(26)24(18)13-16-7-9-17(22)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3
• InChIKey: KFFDHNPXUJLBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1875148
• LogD (pH = 7.4): 2.1875153
• Log P: 2.1875153
• Molar Refractivity: 103.1967 cm^3
• Polarizability: 40.11474 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -4.31
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8