6-[(3-methoxyphenyl)methoxy]-4-[2-(phenylsulfanyl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 509475
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: N1(C(=O)CN(C(=O)CSc2ccccc2)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-33-23-10-7-8-21(14-23)19-34-24-16-29(15-22-9-5-6-13-28-22)26(31)18-30(17-24)27(32)20-35-25-11-3-2-4-12-25/h2-14,24H,15-20H2,1H3
• InChIKey: XFBSDAYBMMYRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-4-[2-(phenylsulfanyl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-methoxyphenyl)methoxy]-4-[2-(phenylsulfanyl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3-methoxybenzyl)oxy]-4-[(phenylthio)acetyl]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.54335
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5055718
• LogD (pH = 7.4): 2.5230284
• Log P: 2.5232558
• Molar Refractivity: 136.1189 cm^3
• Polarizability: 53.130043 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.64
• LOG S: -3.02
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8