6-(benzyloxy)-4-(furan-3-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 571830
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(=O)CN(Cc2cocc2)CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)Cc1ccoc1
• InChI: InChI=1S/C24H31N3O4/c28-23-8-4-10-26(23)11-5-12-27-16-22(31-19-20-6-2-1-3-7-20)15-25(17-24(27)29)14-21-9-13-30-18-21/h1-3,6-7,9,13,18,22H,4-5,8,10-12,14-17,19H2
• InChIKey: BUCJIWMDKKCJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-4-(furan-3-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-4-(furan-3-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-4-(3-furylmethyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26648992
• LogD (pH = 7.4): 1.2242095
• Log P: 1.2715223
• Molar Refractivity: 118.2226 cm^3
• Polarizability: 45.748863 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.57
• LOG S: -0.45
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9