6-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 617987
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: N1(C(=O)CN(Cc2c3c(c(cc2)OC)cccc3)CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CC(=O)N(C1)CCCN1CCCC1=O)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C25H33N3O4/c1-31-20-16-26(15-19-10-11-23(32-2)22-8-4-3-7-21(19)22)18-25(30)28(17-20)14-6-13-27-12-5-9-24(27)29/h3-4,7-8,10-11,20H,5-6,9,12-18H2,1-2H3
• InChIKey: GHFWHBNFJOMARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-methoxy-4-[(4-methoxy-1-naphthyl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6151745
• LogD (pH = 7.4): 0.9584111
• Log P: 1.2386091
• Molar Refractivity: 124.01 cm^3
• Polarizability: 49.306454 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.51
• LOG S: -0.33
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6