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

• ChemBase ID: 497027
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: N1(C(=O)Cc2cscc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)Cc1ccsc1
• InChI: InChI=1S/C23H29N3O4S/c27-22(10-19-5-9-31-17-19)26-14-21(30-16-20-2-1-6-24-11-20)13-25(23(28)15-26)12-18-3-7-29-8-4-18/h1-2,5-6,9,11,17-18,21H,3-4,7-8,10,12-16H2
• InChIKey: HWKDITRFCRWQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44551
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85994506
• LogD (pH = 7.4): 0.9192672
• Log P: 0.9200926
• Molar Refractivity: 118.2811 cm^3
• Polarizability: 45.836548 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.03
• LOG S: -2.36
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7