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

• ChemBase ID: 330338
• Molecular Formular: C25H35N3O5
• Molecular Mass: 457.5625
• Monoisotopic Mass: 457.25767124
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)C/C=C/c1cc(c(cc1)O)OC)CC(C)C
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3c(C)noc3C)CN(C(=O)C2)CC(C)C)ccc1O
• InChI: InChI=1S/C25H35N3O5/c1-17(2)12-28-14-21(32-16-22-18(3)26-33-19(22)4)13-27(15-25(28)30)10-6-7-20-8-9-23(29)24(11-20)31-5/h6-9,11,17,21,29H,10,12-16H2,1-5H3/b7-6+
• InChIKey: UMELBDKTGYXRBX-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.993952
• LogD (pH = 7.4): 2.665106
• Log P: 2.6872344
• Molar Refractivity: 129.3483 cm^3
• Polarizability: 49.0344 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.0
• LOG S: -3.35
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 7