1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 621528
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(oc(cc1)CN1CCN(Cc2ccncc2)CCC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O2/c1-2-15-25-20(4-1)21-6-5-19(26-21)17-24-12-3-11-23(13-14-24)16-18-7-9-22-10-8-18/h5-10,20H,1-4,11-17H2
• InChIKey: RSUIKKWBJGHYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(pyridin-4-ylmethyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79917747
• LogD (pH = 7.4): 0.99451756
• Log P: 2.0946803
• Molar Refractivity: 103.6196 cm^3
• Polarizability: 40.263866 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -1.35
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5