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

• ChemBase ID: 616899
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N1(C(=O)CN(C(=O)CCCc2ccccc2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-35-26-14-12-24(13-15-26)18-31-19-27(36-22-25-10-6-16-30-17-25)20-32(21-29(31)34)28(33)11-5-9-23-7-3-2-4-8-23/h2-4,6-8,10,12-17,27H,5,9,11,18-22H2,1H3
• InChIKey: MWMORNCFFNKJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.40136
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1136553
• LogD (pH = 7.4): 3.1729777
• Log P: 3.1738029
• Molar Refractivity: 138.1596 cm^3
• Polarizability: 53.764805 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.49
• LOG S: -3.48
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9