4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 323614
• Molecular Formular: C22H30N4O5
• Molecular Mass: 430.4974
• Monoisotopic Mass: 430.22162008
• SMILES: N1(C(=O)CN(CC(C1)OCc1nc(on1)C)C/C=C/c1cc(c(cc1)O)OC)C(C)C
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3noc(n3)C)CN(C(=O)C2)C(C)C)ccc1O
• InChI: InChI=1S/C22H30N4O5/c1-15(2)26-12-18(30-14-21-23-16(3)31-24-21)11-25(13-22(26)28)9-5-6-17-7-8-19(27)20(10-17)29-4/h5-8,10,15,18,27H,9,11-14H2,1-4H3/b6-5+
• InChIKey: NJJMAOHEUSSPIY-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one
• Synonyms: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-1-isopropyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.99215
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2776735
• LogD (pH = 7.4): 2.0631344
• Log P: 2.0935872
• Molar Refractivity: 118.1558 cm^3
• Polarizability: 44.588783 Å^3
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.58
• LOG S: -2.54
• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 6