6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 443854
• Molecular Formular: C26H31N3O5
• Molecular Mass: 465.54144
• Monoisotopic Mass: 465.22637111
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)C/C=C/c1occc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C/C=C/c1ccco1
• InChI: InChI=1S/C26H31N3O5/c1-19-25(20(2)34-27-19)18-33-24-15-28(11-5-9-22-10-6-12-32-22)17-26(30)29(16-24)14-21-7-4-8-23(13-21)31-3/h4-10,12-13,24H,11,14-18H2,1-3H3/b9-5+
• InChIKey: UUIRJORDZGZNEI-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-4-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-(3-methoxybenzyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0909402
• LogD (pH = 7.4): 2.5217154
• Log P: 2.5312161
• Molar Refractivity: 130.6267 cm^3
• Polarizability: 49.364872 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.03
• LOG S: -2.48
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 8