1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 436002
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C27H33N3O5/c1-27(2,33)13-12-22-10-11-24(35-22)26(32)29-16-23(34-19-20-7-6-14-28-15-20)17-30(25(31)18-29)21-8-4-3-5-9-21/h6-7,10-11,14-15,21,23,33H,3-5,8-9,16-19H2,1-2H3
• InChIKey: PKUDIUWNZBWILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.860715
• LogD (pH = 7.4): 1.9200369
• Log P: 1.9208626
• Molar Refractivity: 128.6178 cm^3
• Polarizability: 50.028713 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -5.24
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7