1-(oxan-4-ylmethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 859139
• Molecular Formular: C24H30N4O4S
• Molecular Mass: 470.5844
• Monoisotopic Mass: 470.19877646
• SMILES: N1(C(=O)CN(C(=O)CSc2ncccc2)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)CSc1ccccn1
• InChI: InChI=1S/C24H30N4O4S/c29-23-16-28(24(30)18-33-22-5-1-2-9-26-22)15-21(32-17-20-4-3-8-25-12-20)14-27(23)13-19-6-10-31-11-7-19/h1-5,8-9,12,19,21H,6-7,10-11,13-18H2
• InChIKey: GQGQTCGKIORACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)-4-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 6-(3-pyridinylmethoxy)-4-[(2-pyridinylthio)acetyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.58503
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.61055917
• LogD (pH = 7.4): 0.67269266
• Log P: 0.67355394
• Molar Refractivity: 127.0154 cm^3
• Polarizability: 49.334843 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -1.95
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8