4-(but-2-ynoyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 502542
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CN(C(=O)C#CC)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: CC#CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-2-6-20(25)23-13-19(27-16-17-9-11-22-12-10-17)14-24(21(26)15-23)18-7-4-3-5-8-18/h9-12,18-19H,3-5,7-8,13-16H2,1H3
• InChIKey: VWYAZBWUZZLZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(but-2-ynoyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(but-2-ynoyl)-1-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(2-butynoyl)-1-cyclohexyl-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 39.455944 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.379091
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8201125
• LogD (pH = 7.4): 1.923009
• Log P: 1.92454
• Molar Refractivity: 102.8152 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -3.12