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

• ChemBase ID: 506038
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: N1(C(=O)Cc2ncsc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1)Cc1ncsc1
• InChI: InChI=1S/C22H28N4O4S/c27-21(8-19-15-31-16-24-19)26-12-20(30-14-18-2-1-5-23-9-18)11-25(22(28)13-26)10-17-3-6-29-7-4-17/h1-2,5,9,15-17,20H,3-4,6-8,10-14H2
• InChIKey: NJJQKAGBIBWZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445475
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12394685
• LogD (pH = 7.4): 0.18346585
• Log P: 0.1842937
• Molar Refractivity: 116.0117 cm^3
• Polarizability: 44.99186 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.73
• LOG S: -1.52
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7