4-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 493724
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N1(C(=O)c2occc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccco1
• InChI: InChI=1S/C24H25N3O5/c1-30-20-8-6-18(7-9-20)13-26-14-21(32-17-19-4-2-10-25-12-19)15-27(16-23(26)28)24(29)22-5-3-11-31-22/h2-12,21H,13-17H2,1H3
• InChIKey: RIQGDNKPEZXOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(2-furoyl)-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.385878
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3045994
• LogD (pH = 7.4): 1.3639215
• Log P: 1.3647469
• Molar Refractivity: 117.2971 cm^3
• Polarizability: 44.930046 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.58
• LOG S: -2.64
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 6