1-benzyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 320869
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)C/C=C/c1cc(c(cc1)O)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3cccnc3)CN(C(=O)C2)Cc2ccccc2)ccc1O
• InChI: InChI=1S/C28H31N3O4/c1-34-27-15-22(11-12-26(27)32)10-6-14-30-18-25(35-21-24-9-5-13-29-16-24)19-31(28(33)20-30)17-23-7-3-2-4-8-23/h2-13,15-16,25,32H,14,17-21H2,1H3/b10-6+
• InChIKey: MPRXTRDFTMOBKC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2892492
• LogD (pH = 7.4): 3.2134097
• Log P: 3.2542548
• Molar Refractivity: 136.8766 cm^3
• Polarizability: 52.680714 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.28
• LOG S: -3.32
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8